cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/omfhqpmdzxrdrm-uhfffaoysa-n.2
title: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-methylbenzyl)-N-(2-(phenylethynyl)phenyl)octanamide
title: InChI=1S/C30H18F15NO/c1-18-9-5-6-13-21(18)17-46(22-14-8-7-12-20(22)16-15-19-10-3-2-4-11-19)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,17H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C30H18F15NO/c1-18-9-5-6-13-21(18)17-46(22-14-8-7-12-20(22)16-15-19-10-3-2-4-11-19)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,17H2,1H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) 19F nuclear magnetic resonance spectroscopy (19F NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/omfhqpmdzxrdrm-uhfffaoysa-n/chmo0000596.2
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C30H18F15NO/c1-18-9-5-6-13-21(18)17-46(22-14-8-7-12-20(22)16-15-19-10-3-2-4-11-19)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,17H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/omfhqpmdzxrdrm-uhfffaoysa-n/chmo0000597.1
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C30H18F15NO/c1-18-9-5-6-13-21(18)17-46(22-14-8-7-12-20(22)16-15-19-10-3-2-4-11-19)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,17H2,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = [(-80.77)–(-80.82) (m)], [(-110.59)–(-110.84) (m)], [(-120.27)–(-120.38) (m)], [(-120.52)–(-120.57) (m)], -122.06, -122.70, -126.18.
DOI: 10.14272/omfhqpmdzxrdrm-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C30H18F15NO/c1-18-9-5-6-13-21(18)17-46(22-14-8-7-12-20(22)16-15-19-10-3-2-4-11-19)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,17H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 7.59 (dd, J = 7.8, 1.5 Hz, 1H), 7.56–7.50 (m, 2H), 7.42–7.34 (m, 3H), 7.31 (td, J = 7.6, 1.2 Hz, 1H), 7.16 (td, J = 7.1, 6.7, 2.1 Hz, 1H), 7.11 (td, J = 8.3, 7.6, 1.5 Hz, 2H), 7.02 (qd, J = 7.7, 1.7 Hz, 2H), 6.60 (d, J = 7.9 Hz, 1H), 5.76 (d, J = 14.1 Hz, 1H), 4.48 (d, J = 14.2 Hz, 1H), 2.12 (s, 3H).
DOI: 10.14272/rpxbxbspfpvzaq-uhfffaoysa-n.2
title: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-(phenylethynyl)phenyl)-N-(2-(trifluoromethyl)benzyl)octanamide
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)49(16-19-11-4-6-12-20(19)24(33,34)35)21-13-7-5-10-18(21)15-14-17-8-2-1-3-9-17/h1-13H,16H2

description: This dataset contains experimental data from a sample (InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)49(16-19-11-4-6-12-20(19)24(33,34)35)21-13-7-5-10-18(21)15-14-17-8-2-1-3-9-17/h1-13H,16H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) 19F nuclear magnetic resonance spectroscopy (19F NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/rpxbxbspfpvzaq-uhfffaoysa-n/chmo0000596.3
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)49(16-19-11-4-6-12-20(19)24(33,34)35)21-13-7-5-10-18(21)15-14-17-8-2-1-3-9-17/h1-13H,16H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/rpxbxbspfpvzaq-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)49(16-19-11-4-6-12-20(19)24(33,34)35)21-13-7-5-10-18(21)15-14-17-8-2-1-3-9-17/h1-13H,16H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 7.60 (dt, J = 7.8, 1.7 Hz, 2H), 7.53 (ddd, J = 6.7, 3.1, 1.5 Hz, 2H), 7.49–7.42 (m, 2H), 7.41–7.35 (m, 4H), 7.32 (td, J = 7.7, 1.2 Hz, 1H), 7.14 (td, J = 7.8, 1.6 Hz, 1H), 6.76 (d, J = 8.0 Hz, 1H), 5.88 (dd, J = 15.2, 2.0 Hz, 1H), 4.70 (d, J = 15.1 Hz, 1H).
DOI: 10.14272/rpxbxbspfpvzaq-uhfffaoysa-n/chmo0000597.1
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)49(16-19-11-4-6-12-20(19)24(33,34)35)21-13-7-5-10-18(21)15-14-17-8-2-1-3-9-17/h1-13H,16H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = -59.44, [(-80.82)–(-80.84) (m)], [(-110.64)–(-110.78) (m)], [(-120.25)–(-120.47) (m)], -121.95, -122.58, -126.11.
DOI: 10.14272/rpxbxbspfpvzaq-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)49(16-19-11-4-6-12-20(19)24(33,34)35)21-13-7-5-10-18(21)15-14-17-8-2-1-3-9-17/h1-13H,16H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2220 (vw), 1691 (s), 1608 (w), 1595 (w), 1588 (w), 1572 (vw), 1555 (vw), 1544 (vw), 1536 (vw), 1527 (vw), 1497 (w), 1482 (w), 1452 (w), 1404 (w), 1364 (w), 1313 (vs), 1273 (w), 1237 (vs), 1203 (vs), 1169 (vs), 1145 (vs), 1125 (vs), 1061 (s), 1040 (vs), 984 (w), 962 (m), 916 (w), 892 (w), 875 (w), 857 (w), 837 (w), 813 (w), 802 (w), 766 (s), 755 (vs), 735 (s), 722 (m), 711 (m), 701 (m), 690 (s), 677 (m), 654 (s), 640 (m), 623 (m), 598 (m), 585 (m), 558 (s), 528 (m), 520 (m), 480 (w), 459 (w), 448 (w), 439 (w), 422 (w), 407 (w), 401 (w), 390 (w), 381 (w) cm–1.
DOI: 10.14272/rpxbxbspfpvzaq-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)49(16-19-11-4-6-12-20(19)24(33,34)35)21-13-7-5-10-18(21)15-14-17-8-2-1-3-9-17/h1-13H,16H2

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 760 (5), 749 (11) [M+1]+, 748 (36) [M]+, 747 (19), 708 (5), 678 (6), 603 (8), 602 (31), 589 (6), 351 (6), 350 (12), 349 (5), 348 (5), 253 (5), 219 (5), 205 (7), 204 (11), 190 (5), 178 (5), 176 (5), 165 (6), 160 (9), 159 (100), 154 (7), 140 (6), 139 (5), 137 (6), 136 (8), 105 (20), 91 (5), 89 (5). HRMS (C30H15F18NO): calcd 748.0939, found 748.0938.
DOI: 10.14272/rpxbxbspfpvzaq-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)49(16-19-11-4-6-12-20(19)24(33,34)35)21-13-7-5-10-18(21)15-14-17-8-2-1-3-9-17/h1-13H,16H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm], ppm) δ = 158.8 (t, J = 25.1 Hz), 139.7, 133.8, 132.8 (+, CH), 132.1 (+, CH), 131.8 (+, CH, 2C), 131.4 (+, CH), 129.2 (+, CH), 129.2 (+, CH), 129.2 (q, J = 30.0 Hz), 128.9 (+, CH), 128.7 (+, CH), 128.7 (+, CH, 2C), 128.3 (+, CH), 126.2 (+, q, J = 5.7 Hz, CH), 124.0 (q, J = 274.0 Hz), 123.5, 122.4, 95.4, 84.4, 50.3 (–, q, J = 2.6 Hz, CH2). Missing signals: quartinary signals of the perfluorinated alkyl chain (7C) are partially not visible in the spectra.
DOI: 10.14272/rpxbxbspfpvzaq-uhfffaoysa-n/chmo0000596.2
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)49(16-19-11-4-6-12-20(19)24(33,34)35)21-13-7-5-10-18(21)15-14-17-8-2-1-3-9-17/h1-13H,16H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/meazbebvnhswfn-uhfffaoysa-n.2
title: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-((2-methoxyethoxy)methyl)-N-(2-(phenylethynyl)phenyl)octanamide
title: InChI=1S/C26H18F15NO3/c1-44-13-14-45-15-42(18-10-6-5-9-17(18)12-11-16-7-3-2-4-8-16)19(43)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-10H,13-15H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C26H18F15NO3/c1-44-13-14-45-15-42(18-10-6-5-9-17(18)12-11-16-7-3-2-4-8-16)19(43)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-10H,13-15H2,1H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) 19F nuclear magnetic resonance spectroscopy (19F NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/meazbebvnhswfn-uhfffaoysa-n/chmo0000596.2
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C26H18F15NO3/c1-44-13-14-45-15-42(18-10-6-5-9-17(18)12-11-16-7-3-2-4-8-16)19(43)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-10H,13-15H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/meazbebvnhswfn-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C26H18F15NO3/c1-44-13-14-45-15-42(18-10-6-5-9-17(18)12-11-16-7-3-2-4-8-16)19(43)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-10H,13-15H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 159.4 (t, J = 25.4 Hz), 139.6, 132.8 (+, CH), 131.7 (+, CH, 2C), 129.4 (+, CH), 129.2 (+, CH), 129.2 (+, CH), 129.1 (+, CH), 128.6 (+, CH, 2C), 123.2, 122.4, 95.5, 84.7, 80.4 (–, CH2), 71.7 (–, CH2), 69.6 (–, CH2), 59.1 (+, CH3). C-atoms of the F-chain (7C) are not seen in the spectrum.
DOI: 10.14272/meazbebvnhswfn-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C26H18F15NO3/c1-44-13-14-45-15-42(18-10-6-5-9-17(18)12-11-16-7-3-2-4-8-16)19(43)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-10H,13-15H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3391 (vw), 3068 (vw), 2952 (w), 2945 (w), 2931 (w), 2895 (w), 2237 (vw), 2220 (vw), 1698 (s), 1592 (w), 1571 (w), 1499 (w), 1482 (w), 1472 (w), 1449 (w), 1407 (w), 1360 (w), 1319 (w), 1237 (vs), 1203 (vs), 1146 (vs), 1096 (vs), 1026 (s), 987 (w), 929 (w), 891 (w), 874 (w), 851 (w), 837 (w), 802 (w), 754 (s), 721 (m), 713 (m), 703 (m), 690 (m), 654 (m), 640 (m), 620 (m), 613 (m), 602 (m), 557 (m), 527 (s), 494 (m), 472 (m), 462 (m), 449 (m), 433 (m), 425 (m), 416 (m), 402 (m), 392 (m), 382 (w), 375 (w) cm–1.
DOI: 10.14272/meazbebvnhswfn-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) ()
title: InChI=1S/C26H18F15NO3/c1-44-13-14-45-15-42(18-10-6-5-9-17(18)12-11-16-7-3-2-4-8-16)19(43)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-10H,13-15H2,1H3

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 690 (6), 678 (7) [M+1]+, 677 (15) [M]+, 676 (5), 604 (5), 603 (29), 602 (100), 232 (6), 206 (15), 205 (50), 204 (22), 147 (7), 105 (5), 89 (77). HRMS (C26H18F15NO3): calcd 677.1042, found 677.1043.
DOI: 10.14272/meazbebvnhswfn-uhfffaoysa-n/chmo0000596.3
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C26H18F15NO3/c1-44-13-14-45-15-42(18-10-6-5-9-17(18)12-11-16-7-3-2-4-8-16)19(43)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-10H,13-15H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/meazbebvnhswfn-uhfffaoysa-n/chmo0000597.1
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C26H18F15NO3/c1-44-13-14-45-15-42(18-10-6-5-9-17(18)12-11-16-7-3-2-4-8-16)19(43)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-10H,13-15H2,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = -80.81 (t, J = 8.9 Hz), -111.35 (t, J = 12.9 Hz), [(-120.52)–(-120.70) (m)], -122.13, -122.75, -126.24.
DOI: 10.14272/meazbebvnhswfn-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C26H18F15NO3/c1-44-13-14-45-15-42(18-10-6-5-9-17(18)12-11-16-7-3-2-4-8-16)19(43)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-10H,13-15H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 7.65–7.58 (m, 1H), 7.48–7.43 (m, 2H), 7.43–7.38 (m, 2H), 7.37–7.30 (m, 4H), 5.71 (d, J = 10.4 Hz, 1H), 4.91 (d, J = 10.4 Hz, 1H), 3.93–3.79 (m, 2H), 3.60–3.44 (m, 2H), 3.35 (s, 3H).
DOI: 10.25405/data.ncl.20764327
title: Tailoring Donor-Acceptor Emitters to Minimise Localisation Induced Quenching of Thermally Activated Delayed Fluorescence

description: Calculation outputs related to the paper: Tailoring Donor-Acceptor Emitters to Minimise Localisation Induced Quenching of Thermally Activated Delayed Fluorescence Thomas James Penfold, Julien Eng <br> README <br> #MOL refers to the molecule and can be: D1-A1 D2-A1 D2-A2 D2-A3 D2-A4 D2-A5 D2-A6 D2-A7 D2-A8 D3-A1 D4-A1 <br> Ground state optimisation:........................OPTIMISATION_GS_#MOL.out S1 optimisation:..................................OPTIMISATION_S1_#MOL.out S1 Symmetry optimisation:.........................OPTIMISATION_S1SYM_#MOL.out <br> Electronic structure at the GS geo:...............ELECTRONIC_STRUCTURE_GS_#MOL.out Electronic structure at the S1 geo:...............ELECTRONIC_STRUCTURE_S1_#MOL.out Electronic structure at the S1 Sym. geo:..........ELECTRONIC_STRUCTURE_S1SYM_#MOL.out <br> ab initio molecular dynamics in the GS............AIMD_GS_#MOL.out ab initio molecular dynamics in S1................AIMD_S1_#MOL.out
DOI: 10.25405/data.ncl.20764327.v1
title: Tailoring Donor-Acceptor Emitters to Minimise Localisation Induced Quenching of Thermally Activated Delayed Fluorescence

description: Calculation outputs related to the paper: Tailoring Donor-Acceptor Emitters to Minimise Localisation Induced Quenching of Thermally Activated Delayed Fluorescence Thomas James Penfold, Julien Eng <br> README <br> #MOL refers to the molecule and can be: D1-A1 D2-A1 D2-A2 D2-A3 D2-A4 D2-A5 D2-A6 D2-A7 D2-A8 D3-A1 D4-A1 <br> Ground state optimisation:........................OPTIMISATION_GS_#MOL.out S1 optimisation:..................................OPTIMISATION_S1_#MOL.out S1 Symmetry optimisation:.........................OPTIMISATION_S1SYM_#MOL.out <br> Electronic structure at the GS geo:...............ELECTRONIC_STRUCTURE_GS_#MOL.out Electronic structure at the S1 geo:...............ELECTRONIC_STRUCTURE_S1_#MOL.out Electronic structure at the S1 Sym. geo:..........ELECTRONIC_STRUCTURE_S1SYM_#MOL.out <br> ab initio molecular dynamics in the GS............AIMD_GS_#MOL.out ab initio molecular dynamics in S1................AIMD_S1_#MOL.out
DOI: 10.14272/yuwyobxukkdkqp-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C21H10F5NO/c22-16-15(17(23)19(25)20(26)18(16)24)21(28)27-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H,(H,27,28)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 155.2, 138.0, 132.1 (+, CH), 131.6 (+, CH, 2C), 130.0 (+, CH), 129.3 (+, CH), 128.8 (+, CH, 2C), 125.0 (+, CH), 122.2, 120.1 (+, CH), 113.06, 97.27, 83.64. Missing signals: PFP carbon signals (6C) show insufficient intensity.
DOI: 10.14272/yuwyobxukkdkqp-uhfffaoysa-n.1
title: 2,3,4,5,6-pentafluoro-N-(2-(phenylethynyl)phenyl)benzamide
title: InChI=1S/C21H10F5NO/c22-16-15(17(23)19(25)20(26)18(16)24)21(28)27-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H,(H,27,28)

description: This dataset contains experimental data from a sample (InChI=1S/C21H10F5NO/c22-16-15(17(23)19(25)20(26)18(16)24)21(28)27-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H,(H,27,28)). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 19F nuclear magnetic resonance spectroscopy (19F NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/hbyvpgcflsyjnb-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C28H9F10NO2/c29-17-15(18(30)22(34)25(37)21(17)33)27(40)39(28(41)16-19(31)23(35)26(38)24(36)20(16)32)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/yuwyobxukkdkqp-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C21H10F5NO/c22-16-15(17(23)19(25)20(26)18(16)24)21(28)27-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H,(H,27,28)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 381 (w), 398 (w), 418 (w), 436 (w), 445 (w), 477 (s), 526 (w), 531 (m), 548 (m), 560 (m), 578 (m), 591 (s), 602 (s), 636 (s), 687 (s), 724 (m), 745 (s), 756 (vs), 773 (m), 806 (w), 841 (m), 873 (w), 912 (w), 943 (m), 956 (s), 996 (vs), 1027 (w), 1089 (s), 1109 (m), 1145 (w), 1162 (w), 1186 (w), 1211 (m), 1242 (m), 1278 (w), 1293 (m), 1327 (vs), 1412 (m), 1445 (s), 1493 (vs), 1517 (s), 1540 (m), 1578 (m), 1608 (w), 1652 (vs), 1660 (vs), 3034 (w), 3057 (w), 3301 (w) cm–1.
DOI: 10.14272/yuwyobxukkdkqp-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C21H10F5NO/c22-16-15(17(23)19(25)20(26)18(16)24)21(28)27-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H,(H,27,28)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/hbyvpgcflsyjnb-uhfffaoysa-n.1
title: 2,3,4,5,6-pentafluoro-N-(perfluorobenzoyl)-N-(2-(phenylethynyl)phenyl)benzamide
title: InChI=1S/C28H9F10NO2/c29-17-15(18(30)22(34)25(37)21(17)33)27(40)39(28(41)16-19(31)23(35)26(38)24(36)20(16)32)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H

description: This dataset contains experimental data from a sample (InChI=1S/C28H9F10NO2/c29-17-15(18(30)22(34)25(37)21(17)33)27(40)39(28(41)16-19(31)23(35)26(38)24(36)20(16)32)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 19F nuclear magnetic resonance spectroscopy (19F NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/hbyvpgcflsyjnb-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C28H9F10NO2/c29-17-15(18(30)22(34)25(37)21(17)33)27(40)39(28(41)16-19(31)23(35)26(38)24(36)20(16)32)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 582 (34) [M+1]+, 581 (49) [M]+, 307 (23), 195 (100), 155 (27), 154 (92), 139 (16), 138 (33), 137 (57), 136 (67), 107 (19), 105 (39), 89 (17). HRMS (C28H9F10NO2): calcd 581.0468, found 581.0471.
DOI: 10.14272/hbyvpgcflsyjnb-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C28H9F10NO2/c29-17-15(18(30)22(34)25(37)21(17)33)27(40)39(28(41)16-19(31)23(35)26(38)24(36)20(16)32)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2217 (vw), 1710 (vs), 1679 (w), 1653 (m), 1524 (s), 1494 (vs), 1449 (w), 1418 (m), 1383 (vw), 1319 (vs), 1288 (w), 1230 (vs), 1181 (s), 1157 (w), 1146 (w), 1115 (m), 1077 (m), 1045 (vw), 1034 (w), 994 (vs), 975 (vs), 933 (m), 919 (w), 874 (w), 847 (w), 824 (w), 803 (s), 776 (s), 756 (vs), 732 (w), 717 (m), 697 (s), 690 (vs), 679 (m), 645 (m), 622 (w), 606 (w), 582 (w), 567 (w), 552 (w), 530 (w), 504 (m), 486 (w), 465 (w), 455 (w), 432 (vw), 422 (vw), 411 (w), 397 (w), 385 (w) cm–1.
DOI: 10.14272/hbyvpgcflsyjnb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C28H9F10NO2/c29-17-15(18(30)22(34)25(37)21(17)33)27(40)39(28(41)16-19(31)23(35)26(38)24(36)20(16)32)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 7.62–7.56 (m, 1H), 7.55–7.49 (m, 2H), 7.49–7.44 (m, 1H), 7.43–7.34 (m, 5H). Impurities: spectrum shows water signal at 1.55 ppm, cyclohexane signal at 1.44 ppm and grease signals at 1.28 and 0.10 ppm.
DOI: 10.14272/hbyvpgcflsyjnb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C28H9F10NO2/c29-17-15(18(30)22(34)25(37)21(17)33)27(40)39(28(41)16-19(31)23(35)26(38)24(36)20(16)32)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 160.3 (2C), 145.0 (m, CF, 2C), 144.4 (m, CF), 142.4 (m, CF, 2C), 141.8 (m, CF), 138.9 (m, CF, 2C), 136.4 (m, CF, 2C), 136.4, 133.3 (+, CH), 131.8 (+, CH, 2C), 130.5 (+, CH), 129.4 (+, CH), 129.3 (+, CH), 129.0 (+, CH), 128.6 (+, CH, 2C), 124.4, 122.2, 111.5 (m, CF, 2C), 97.3, 83.5. Impurities: spectrums shows cyclohexane signal at 27.1 ppm.
DOI: 10.14272/hbyvpgcflsyjnb-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C28H9F10NO2/c29-17-15(18(30)22(34)25(37)21(17)33)27(40)39(28(41)16-19(31)23(35)26(38)24(36)20(16)32)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3) δ = -138.66, -148.90, -159.78.
DOI: 10.14272/yuwyobxukkdkqp-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C21H10F5NO/c22-16-15(17(23)19(25)20(26)18(16)24)21(28)27-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H,(H,27,28)

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 389 (16) [M+2]+, 388 (74) [M+1]+, 387 (61) [M]+, 307 (21), 289 (16), 195 (96), 194 (10), 193 (29), 165 (16), 155 (27), 154 (100), 152 (16), 139 (16), 138 (33), 137 (52), 136 (72), 121 (10), 120 (15), 115 (13), 107 (25), 106 (11), 105 (38), 91 (27), 90 (15), 89 (28). HRMS (C21H10F5NO): calcd 387.0677, found 387.0678.
DOI: 10.14272/yuwyobxukkdkqp-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C21H10F5NO/c22-16-15(17(23)19(25)20(26)18(16)24)21(28)27-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H,(H,27,28)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 8.53 (s, 1H), 8.50 (dd, J = 8.5, 1.2 Hz, 1H), 7.56 (dd, J = 7.7, 1.6 Hz, 1H), 7.55–7.45 (m, 2H), 7.43 (ddd, J = 9.2, 7.9, 1.8 Hz, 1H), 7.42–7.33 (m, 3H), 7.19 (td, J = 7.6, 1.2 Hz, 1H). Impurities: spectrum contains ethyl acetate signals at 4.12 and 2.04 ppm, water signal at 1.58 ppm and grease signals at 1.26 and 0.08 ppm.
DOI: 10.14272/yuwyobxukkdkqp-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C21H10F5NO/c22-16-15(17(23)19(25)20(26)18(16)24)21(28)27-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H,(H,27,28)

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = -139.47–-139.63 (m), -149.13 (tt, J = 20.9, 3.8 Hz), -159.47–-159.69 (m).