cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.5562186
title: ConFiRMa dataset_01: simulation of CRM characterization tests with the OOFEM code (detailed level modelling)

description: The Dataset collects the input files developed for the simulation of characterization tests performed on Composite Reinforced Mortar samples with the free open-source code OOFEM (detailed level modelling). The description of the numerical models and the analysis and comparison of the results can be found in paper "Characterization of Textile Reinforced Mortar: state of the art and detailed modelling with a free open source finite element code" (https://doi.org/10.1061/(ASCE)CC.1943-5614.0001240). OOFEM Version 2.5 (https://doi.org/10.5281/zenodo.4339630) was used for running the analyzes. ReadMe file provide a description of the different input files.
description: OOFEM solver is open-source and thus publicly available (http://www.oofem.org/en/oofem - https://doi.org/10.5281/zenodo.4339630) OOFEM manuals are freely available at http://www.oofem.org/en/manual The project "conFiRMa" has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No. 101003410
DOI: 10.5281/zenodo.5562187
title: ConFiRMa dataset_01: simulation of CRM characterization tests with the OOFEM code (detailed level modelling)

description: The Dataset collects the input files developed for the simulation of characterization tests performed on Composite Reinforced Mortar samples with the free open-source code OOFEM (detailed level modelling). The description of the numerical models and the analysis and comparison of the results can be found in paper "Characterization of Fibre-Reinforced Mortar: state of the art and detailed modelling with the OOFEM code". OOFEM Version 2.5 (https://doi.org/10.5281/zenodo.4339630) was used for running the analyzes. ReadMe file provide a description of the different input files.
description: OOFEM solver is open-source and thus publicly available (http://www.oofem.org/en/oofem - https://doi.org/10.5281/zenodo.4339630) OOFEM manuals are freely available at http://www.oofem.org/en/manual
DOI: 10.5281/zenodo.6448372
title: ConFiRMa dataset_01: simulation of CRM characterization tests with the OOFEM code (detailed level modelling)

description: The Dataset collects the input files developed for the simulation of characterization tests performed on Composite Reinforced Mortar samples with the free open-source code OOFEM (detailed level modelling). The description of the numerical models and the analysis and comparison of the results can be found in paper "Characterization of Textile Reinforced Mortar: state of the art and detailed modelling with a free open source finite element code" (https://doi.org/10.1061/(ASCE)CC.1943-5614.0001240). OOFEM Version 2.5 (https://doi.org/10.5281/zenodo.4339630) was used for running the analyzes. ReadMe file provide a description of the different input files.
description: OOFEM solver is open-source and thus publicly available (http://www.oofem.org/en/oofem - https://doi.org/10.5281/zenodo.4339630) OOFEM manuals are freely available at http://www.oofem.org/en/manual The project "conFiRMa" has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No. 101003410
DOI: 10.34848/1hlelq
title: Plan de gestión de datos proyecto El cuidado de las personas mayores en al contexto sociojurídico 2000-2019

description: Plan de gestión de datos del proyecto "El cuidado de las personas mayores en al contexto sociojurídico 2000-2019"
DOI: 10.34848/fk2/xhkwll
title: Replication Data for: Research on innovation in business-management in China and Latin America and the Caribbean

description: Bibliographic information (search queries, datasets) on the research on innovation in business-management in China and Latin America and the Caribbean sourced from Scopus and WoS.
DOI: 10.34848/gjo6sy
title: Colombian scientific elite

description: 1. List of the AAEP awarded 1990-2020 (.xlsx): lead author awarded-AAEP; author sex; year; award category; document title; abstract (Spanish); affiliation at the time the award was received; institution’s country and city; highest/last degree; and the university that granted the academic degree and country. 2. Processed matrices for the following science mapping networks (.xlsx): 2.1. Coauthorship matrices at the institutional and author levels by AAEP category: six matrices. 2.2. Bibliographic coupling matrices by AAEP category: three matrices.
DOI: 10.34848/y4yv9y
title: Replication Data for: Does price-cap regulation work for increasing access to contraceptives? Aggregate- and pharmacy-level evidence from Colombia

description: Price caps through international reference pricing are widely used around the World, but not so commonly in over-the-counter markets (OTC). We study this type of regulation for the case of oral contraceptives in Colombia, which is a de facto OTC market. Objectives: We aim to establish whether the regulation triggered a competitive response within and across product categories (active pharmaceutical ingredients). We also study whether regulated products targeted to customers from high socio-economic status are now distributed in pharmacies from low socio-economic neighborhoods. Methods: First, we use a fixed effects linear panel model to estimate the change in prices and quantities associated with the new regulation for regulated and non-regulated products using administrative data at the wholesale level, according to three price tiers. Second, we conducted an audit study with 213 community pharmacies in the city of Bogotá, Colombia. We visited pharmacies twice, before and after the introduction of the price cap, collecting information on prices and availability of six selected brands. Findings: The wholesale-level analysis reveals a price reduction in regulated and non-regulated products with a regulated active ingredient. Traded quantities increase for the same product types, but only for those in the most expensive categories. Besides, the traded quantities of non-regulated products decrease. Although this price reduction is also transmitted to community pharmacies, the availability of the high-end and mid-range contraceptives included in our audit study decreases as well. We provide suggestive evidence that reduction in the availability of was larger in areas of low socio-economic status. Conclusions: Price cap regulations that might look as effective in lowering prices and expanding access at the aggregate level could conceal stocking patterns that negatively affect the product availability for the final consumer.
DOI: 10.6084/m9.figshare.21688373
title: Crop residue-based bioenergy GHG reduction and abatement costs.xlsx

description: Crop residue-based bioenergy (CRB) is a green replacement for fossil fuels and an effective way of utilizing crop residues. Considering the diversity in products, feedstock types and their supply, the GHG reduction efficiency and abatement costs lack systematic examination. To investigate the environmental and economic of various CRB products, we obtained 225 cases composed of 71 carbon trading projects and 154 projects analyzed in scientific publications. Our results suggest that bio-power and heat performed well in both environmental and economic perspectives, while the liquid biofuel is not econcouraged becaused of its inefficient performance.
DOI: 10.6084/m9.figshare.21688373.v1
title: Crop residue-based bioenergy GHG reduction and abatement costs.xlsx

description: Crop residue-based bioenergy (CRB) is a green replacement for fossil fuels and an effective way of utilizing crop residues. Considering the diversity in products, feedstock types and their supply, the GHG reduction efficiency and abatement costs lack systematic examination. To investigate the environmental and economic of various CRB products, we obtained 225 cases composed of 71 carbon trading projects and 154 projects analyzed in scientific publications. Our results suggest that bio-power and heat performed well in both environmental and economic perspectives, while the liquid biofuel is not econcouraged becaused of its inefficient performance.
DOI: 10.6084/m9.figshare.21688343.v1
title: Dataset of Ageing across the great divide: tissue transformation, organismal growth, and temperature shape telomere dynamics through the metamorphic transition

description: Dataset of the study Ageing across the great divide: tissue transformation, organismal growth, and temperature shape telomere dynamics through the metamorphic transition. It contains three Excel sheets: Telomere_dataset, Survival_dataset, Read_me, the latter explaining the information contained in the other two.
DOI: 10.25934/pr00005597.1
title: Available IPD datapackage for study 'A Randomized, Multi-Center Cross-Over Study to Evaluate Patient Preference and Health Care Professional (HCP) Satisfaction With Subcutaneous (SC) Administration of Trastuzumab in HER2-Positive Early Breast Cancer (EBC)'

description: This randomized, open-label, crossover study will evaluate participants' preference and healthcare professional (HCP) satisfaction with SC versus IV Herceptin administration in HER2-positive early breast cancer. Participants will be randomized to receive either SC Herceptin or IV Herceptin every 3 weeks for Cycles 1 to 4, followed by crossover to the other treatment administration for Cycles 5 to 8. For up to 10 additional cycles (for a total of 18 cycles), participants will receive IV or SC Herceptin every 3 weeks.
DOI: 10.14272/brnwojqazqbdcm-qnejgdqosa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C27H21F2N3/c28-24-2-1-3-25(29)27(24)32-31-26-17-19-5-9-20-8-4-18(6-10-22(26)11-7-19)16-23(20)21-12-14-30-15-13-21/h1-4,7-8,11-17H,5-6,9-10H2/b32-31+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 157.2 (Cq, d, JC-F = 4.4 Hz, C-F), 154.6 (Cq, d, JC-F = 4.4 Hz, C-F), 151.9 (Cq, CAr), 150.2 (+, 2C, CPy), 148.6 (Cq, CPy), 142.0 (Cq, CAr), 141.2 (Cq, CAr), 140.9 (Cq, CAr), 139.5 (Cq, CAr), 136.8 (Cq, CAr), 135.4 (Cq, CAr), 135.2 (+, CH, CAr), 134.1 (+, CH, CAr), 133.9 (+, CH, CAr), 132.2 (+, CH, CAr), 131.8 (+, CH, CAr), 129.8 (+, t, J = 10.0 Hz, CH, CAr), 124.5 (+, 2C, CPy), 121.1 (+, CH, CAr), 112.7–112.4 (+, m, 2C, CH, CAr), 35.2 (–, CH2), 34.4 (–, CH2), 33.4 (–, CH2), 32.0 (–, CH2).
DOI: 10.14272/brnwojqazqbdcm-qnejgdqosa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C27H21F2N3/c28-24-2-1-3-25(29)27(24)32-31-26-17-19-5-9-20-8-4-18(6-10-22(26)11-7-19)16-23(20)21-12-14-30-15-13-21/h1-4,7-8,11-17H,5-6,9-10H2/b32-31+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3053 (vw), 3024 (vw), 2925 (w), 2850 (w), 1613 (w), 1591 (s), 1540 (w), 1475 (m), 1451 (w), 1436 (m), 1414 (w), 1400 (w), 1307 (vw), 1278 (w), 1238 (w), 1217 (w), 1191 (s), 1159 (w), 1137 (w), 1118 (s), 1095 (w), 1068 (w), 1023 (s), 1011 (m), 992 (m), 979 (w), 945 (w), 912 (w), 899 (w), 878 (w), 858 (w), 844 (w), 829 (m), 781 (s), 748 (m), 735 (w), 718 (vs), 694 (vs), 669 (w), 653 (m), 620 (m), 577 (w), 538 (vs), 506 (s), 482 (s), 458 (m), 445 (m), 387 (w) cm–1.
DOI: 10.14272/brnwojqazqbdcm-qnejgdqosa-n.1
title: 4-(4'-pyridinyl)-16-((E)-azo-2',6'-difluorophenyl)[2.2]paracyclophane
title: InChI=1S/C27H21F2N3/c28-24-2-1-3-25(29)27(24)32-31-26-17-19-5-9-20-8-4-18(6-10-22(26)11-7-19)16-23(20)21-12-14-30-15-13-21/h1-4,7-8,11-17H,5-6,9-10H2/b32-31+

description: This dataset contains experimental data from a sample (InChI=1S/C27H21F2N3/c28-24-2-1-3-25(29)27(24)32-31-26-17-19-5-9-20-8-4-18(6-10-22(26)11-7-19)16-23(20)21-12-14-30-15-13-21/h1-4,7-8,11-17H,5-6,9-10H2/b32-31+). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/brnwojqazqbdcm-qnejgdqosa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C27H21F2N3/c28-24-2-1-3-25(29)27(24)32-31-26-17-19-5-9-20-8-4-18(6-10-22(26)11-7-19)16-23(20)21-12-14-30-15-13-21/h1-4,7-8,11-17H,5-6,9-10H2/b32-31+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 8.68–8.60 (m, 2H, HPy), 7.38–7.34 (m, 2H, HPy), 7.33–7.23 (m, 1H, HAr), 7.09–6.98 (m, 2H, HAr), 6.71 (d, J = 1.7 Hz, 1H, HAr), 6.67–6.61 (m, 3H, HAr), 6.53 (dd, J = 7.8, 1.9 Hz, 1H, HAr), 6.45 (d, J = 7.8 Hz, 1H, HAr), 4.17 (ddd, J = 13.0, 9.5, 3.7 Hz, 1H, HPC), 3.34 (ddd, J = 13.7, 10.1, 3.9 Hz, 1H, HPC), 3.18–3.08 (m, 2H, HPC), 3.01–2.90 (m, 2H, HPC), 2.85 (ddd, J = 14.1, 10.4, 3.9 Hz, 1H, HPC), 2.64 (ddd, J = 13.8, 10.1, 4.3 Hz, 1H, HPC).
DOI: 10.14272/brnwojqazqbdcm-qnejgdqosa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C27H21F2N3/c28-24-2-1-3-25(29)27(24)32-31-26-17-19-5-9-20-8-4-18(6-10-22(26)11-7-19)16-23(20)21-12-14-30-15-13-21/h1-4,7-8,11-17H,5-6,9-10H2/b32-31+

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/brnwojqazqbdcm-qnejgdqosa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C27H21F2N3/c28-24-2-1-3-25(29)27(24)32-31-26-17-19-5-9-20-8-4-18(6-10-22(26)11-7-19)16-23(20)21-12-14-30-15-13-21/h1-4,7-8,11-17H,5-6,9-10H2/b32-31+

description: dataset for mass spectrometry (MS) MS (ESI, 70 eV, 20 °C, %) m/z = 426/427(72/20), [M+H]+.HRMS-ESI (m/z): [M+H]+, calc. for C27H22F2N3, 426.1777; found: 426.1775.
DOI: 10.14272/brnwojqazqbdcm-qnejgdqosa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C27H21F2N3/c28-24-2-1-3-25(29)27(24)32-31-26-17-19-5-9-20-8-4-18(6-10-22(26)11-7-19)16-23(20)21-12-14-30-15-13-21/h1-4,7-8,11-17H,5-6,9-10H2/b32-31+

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/bpbojzfnhxuung-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) ()
title: InChI=1S/C16H17N/c17-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9,17H2

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 20 °C, %) m/z = 223/224 (73/11) [M]+, 119 (100) [M–C8H9]+.HRMS-EI (m/z): [M]+, calc. for C16H17N, 223.1356; found: 223.2207
DOI: 10.14272/bpbojzfnhxuung-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H17N/c17-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9,17H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 145.1 (Cq, CAr), 141.2 (Cq, CAr), 139.1 (Cq, CAr), 139.1 (Cq, CAr), 135.4 (+, CH, CAr), 133.6 (+, CH, CAr), 132.6 (+, CH, CAr), 131.6 (+, CH, CAr), 126.9 (+, CH, CAr), 124.6 (Cq, CAr), 122.9 (+, CH, CAr), 122.4 (+, CH, CAr), 35.5 (–, CH2), 35.1 (–, CH2), 33.1 (–, CH2), 32.4 (–, CH2).
DOI: 10.14272/bpbojzfnhxuung-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H17N/c17-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9,17H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.20 (dd, J = 7.8, 2.0 Hz, 1H, HAr), 6.61 (dd, J = 7.8, 2.0 Hz, 1H, HAr), 6.41 (dd, J = 7.8, 1.9 Hz, 2H, HAr), 6.29 (d, J = 7.6 Hz, 1H, HAr), 6.15 (dd, J = 7.6, 1.8 Hz, 1H, HAr), 5.40 (d, J = 1.8 Hz, 1H, HAr), 3.53–3.39 (m, 2H, NH2), 3.20–2.92 (m, 6H, HPC), 2.85 (ddd, J = 12.5, 8.9, 6.3 Hz, 1H, HPC), 2.73–2.63 (m, 1H, HPC)
DOI: 10.14272/bpbojzfnhxuung-uhfffaoysa-n.2
title: 4-amino[2,2]paracyclophane
title: InChI=1S/C16H17N/c17-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9,17H2

description: This dataset contains experimental data from a sample (InChI=1S/C16H17N/c17-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9,17H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/bpbojzfnhxuung-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H17N/c17-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9,17H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3383 (w), 2945 (w), 2921 (s), 2891 (m), 2850 (m), 1612 (vs), 1592 (s), 1567 (m), 1497 (s), 1458 (w), 1438 (m), 1424 (vs), 1285 (s), 1225 (w), 1201 (w), 1177 (w), 1163 (w), 1154 (w), 1095 (w), 892 (m), 864 (s), 795 (vs), 761 (m), 747 (m), 715 (vs), 688 (m), 659 (vs), 585 (vs), 557 (s), 541 (s), 530 (s), 510 (vs), 490 (vs), 456 (vs), 435 (vs), 418 (s), 407 (s), 397 (s), 388 (vs), 377 (vs) cm–1.
DOI: 10.5281/zenodo.6878355
title: Galaxy Training Material - Peak detection with recetox-aplcms

description: This dataset contains the training data for the recetox-aplcms GTN Tutorial. It includes 3 LC-ESI+-HRMS DDA files containing a mixture of pesticides and 3 GC-EI+-HRMS files from seminal plasma samples.
DOI: 10.5281/zenodo.6878356
title: Galaxy Training Material - Peak detection with recetox-aplcms

description: This dataset contains the training data for the recetox-aplcms GTN Tutorial. It includes 3 LC-ESI+-HRMS DDA files containing a mixture of pesticides and 3 GC-EI+-HRMS files from seminal plasma samples.
DOI: 10.14272/faublgstuqssta-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H22N2.2F6P/c1-3-19-9-13-23(14-10-19)17-21-5-7-22(8-6-21)18-24-15-11-20(4-2)12-16-24;2*1-7(2,3,4,5)6/h3-16H,1-2,17-18H2;;/q+2;2*-1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 9.12–9.06 (m, 4H, CPy), 8.24 (d, J = 6.8 Hz, 4H, CPy), 7.58 (s, 4H, CAr), 7.00 (dd, J = 17.6, 10.9 Hz, 2H, CH=CH2), 6.60 (d, J = 17.6 Hz, 2H, CH2), 6.02 (d, J = 10.9 Hz, 2H, CH=CH2), 5.77 (s, 4H, CH=CH2).
DOI: 10.14272/faublgstuqssta-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C22H22N2.2F6P/c1-3-19-9-13-23(14-10-19)17-21-5-7-22(8-6-21)18-24-15-11-20(4-2)12-16-24;2*1-7(2,3,4,5)6/h3-16H,1-2,17-18H2;;/q+2;2*-1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, DMSO-d6, ppm) δ = 153.4 (Cq, 2C, CPy), 145.3 (+, 4C, CPy), 135.9(+, 2C, CH=CH2), 132.8 (Cq, 2C, CAr), 129.9 (+, 4C, CAr), 128.6 (–, 2C, CH=CH2), 125.2 (+, 4C, CPy), 62.5 (–, 2C, CH2).
DOI: 10.14272/faublgstuqssta-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C22H22N2.2F6P/c1-3-19-9-13-23(14-10-19)17-21-5-7-22(8-6-21)18-24-15-11-20(4-2)12-16-24;2*1-7(2,3,4,5)6/h3-16H,1-2,17-18H2;;/q+2;2*-1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1640 (w), 1469 (w), 1164 (vw), 826 (vs), 776 (m), 739 (w), 728 (w), 555 (vs), 514 (w), 467 (w), 426 (w), 419 (vw), 411 (vw), 402 (w), 388 (w) cm–1.
DOI: 10.14272/faublgstuqssta-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C22H22N2.2F6P/c1-3-19-9-13-23(14-10-19)17-21-5-7-22(8-6-21)18-24-15-11-20(4-2)12-16-24;2*1-7(2,3,4,5)6/h3-16H,1-2,17-18H2;;/q+2;2*-1

description: dataset for mass spectrometry (MS) HRMS-ESI (m/z): [M–2PF6]2+, calc. for C22H22N2, 157.0886/ 157.5903 (100/24); found: 157.0886/ 157.5902 (100/24). [M–PF6]+, calc. for C22H22F6N2P, 459.1420; found: 459.1418.
DOI: 10.14272/faublgstuqssta-uhfffaoysa-n.1
title: 1,1'-(1,4-phenylenebis(methylene))bis(4-vinylpyridinium) hexafluorophosphate
title: InChI=1S/C22H22N2.2F6P/c1-3-19-9-13-23(14-10-19)17-21-5-7-22(8-6-21)18-24-15-11-20(4-2)12-16-24;2*1-7(2,3,4,5)6/h3-16H,1-2,17-18H2;;/q+2;2*-1

description: This dataset contains experimental data from a sample (InChI=1S/C22H22N2.2F6P/c1-3-19-9-13-23(14-10-19)17-21-5-7-22(8-6-21)18-24-15-11-20(4-2)12-16-24;2*1-7(2,3,4,5)6/h3-16H,1-2,17-18H2;;/q+2;2*-1). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/ngrmnrcbyxszlj-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (11-bromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-amine)
title: InChI=1S/C16H16BrN/c17-15-9-11-1-5-13(15)6-2-12-4-8-14(7-3-11)16(18)10-12/h1,4-5,8-10H,2-3,6-7,18H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 144.7 (Cq, CAr), 140.9 (Cq, CAr), 140.4 (Cq, CAr), 138.4 (Cq, CAr), 137.4 (+, CH, CAr), 134.4 (+, CH, CAr), 133.5 (+, CH, CAr), 127.0 (+, CH, CAr), 126.2 (Cq, CAr), 124.1 (Cq, CAr), 121.9 (+, CH, CAr), 121.3 (+, CH, CAr), 35.3 (–, CH2), 33.1 (–, CH2), 32.4 (–, CH2), 31.7 (–, CH2).
DOI: 10.14272/ngrmnrcbyxszlj-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (11-bromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-amine)
title: InChI=1S/C16H16BrN/c17-15-9-11-1-5-13(15)6-2-12-4-8-14(7-3-11)16(18)10-12/h1,4-5,8-10H,2-3,6-7,18H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.15 (dd, J = 7.7, 1.8 Hz, 1H, HAr), 6.66 (dd, J = 7.7, 1.8 Hz, 1H, HAr), 6.47 (d, J = 1.8 Hz, 1H, HAr), 6.36 (d, J = 7.7 Hz, 1H, HAr), 6.25 (d, J = 7.7 Hz, 1H, HAr), 5.42 (d, J = 2.0 Hz, 1H, HAr), 3.47 (ddd, J = 12.8, 10.4, 1.8 Hz, 1H, HPC), 3.21–2.99 (m, 3H, HPC), 2.98–2.74 (m, 3H, HPC), 2.74–2.59 (m, 1H, HPC). A broad peak at 3.59 (2H, NH2), is not obvious in CDCl3.
DOI: 10.14272/ngrmnrcbyxszlj-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (11-bromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-amine)
title: InChI=1S/C16H16BrN/c17-15-9-11-1-5-13(15)6-2-12-4-8-14(7-3-11)16(18)10-12/h1,4-5,8-10H,2-3,6-7,18H2

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 20 °C, %) m/z = 301/303 (17/17), [M]+; 109 (100), [C8H9N]+HRMS-EI (m/z): [M]+, calc. for C16H7579BrN, 301.0461; found: 301.1777.
DOI: 10.14272/ngrmnrcbyxszlj-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (11-bromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-amine)
title: InChI=1S/C16H16BrN/c17-15-9-11-1-5-13(15)6-2-12-4-8-14(7-3-11)16(18)10-12/h1,4-5,8-10H,2-3,6-7,18H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3437 (w), 3356 (w), 2951 (w), 2921 (m), 2891 (w), 2849 (m), 1611 (s), 1584 (m), 1562 (m), 1537 (w), 1497 (w), 1475 (w), 1449 (w), 1432 (m), 1422 (m), 1390 (m), 1276 (w), 1244 (w), 1204 (w), 1184 (w), 1030 (s), 929 (w), 895 (s), 885 (w), 870 (s), 853 (w), 823 (s), 796 (w), 769 (s), 720 (m), 705 (s), 660 (vs), 637 (m), 584 (m), 550 (m), 527 (s), 514 (s), 494 (vs), 469 (vs), 432 (s), 419 (m), 401 (s), 387 (s) cm–1.
DOI: 10.14272/ngrmnrcbyxszlj-uhfffaoysa-n.1
title: 4-amino-16-bromo[2,2]paracyclophane
title: InChI=1S/C16H16BrN/c17-15-9-11-1-5-13(15)6-2-12-4-8-14(7-3-11)16(18)10-12/h1,4-5,8-10H,2-3,6-7,18H2

description: This dataset contains experimental data from a sample (11-bromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-amine, InChI=1S/C16H16BrN/c17-15-9-11-1-5-13(15)6-2-12-4-8-14(7-3-11)16(18)10-12/h1,4-5,8-10H,2-3,6-7,18H2). The datasets from the following experiments are available: 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR) 1H nuclear magnetic resonance spectroscopy (1H NMR)