cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccy8mc5
title: CCDC 872227: Experimental Crystal Structure Determination

description: Related Article: Chieh-Fu Su, Wan-Ping Hu, J.K.Vandavasi, Chao-Cheng Liao, Chen-Ya Hung, Jeh-Jeng Wang|2012|Synlett|23|2132|doi:10.1055/s-0031-1290434
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyjjlk
title: CCDC 879829: Experimental Crystal Structure Determination

description: Related Article: Liuming Wu, Yan Yang, Meng Gao, Dongxue Zhang, Wenming Shu, Yanping Zhu, Anxin Wu|2012|Synlett|23|2137|doi:10.1055/s-0031-1290433
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyjjml
title: CCDC 879830: Experimental Crystal Structure Determination

description: Related Article: Liuming Wu, Yan Yang, Meng Gao, Dongxue Zhang, Wenming Shu, Yanping Zhu, Anxin Wu|2012|Synlett|23|2137|doi:10.1055/s-0031-1290433
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5281/zenodo.16730153
title: Optimized Geometry and Electronic Structure of the Al₄O₆ Nanocluster from DFT Calculations

description: This dataset contains the optimized structure and computed electronic properties of the Al₄O₆ nanocluster, obtained through density functional theory (DFT) calculations using Gaussian 16 (Revision C.01). The cluster comprises four aluminum (Al) atoms and six oxygen (O) atoms arranged in a compact geometry, optimized using the B3LYP functional and the 6-311++G(d,p) basis set.

Key results:





Total electronic energy: −1413.6346 a.u. (SCF Done)




Charge: 0; Multiplicity: 1 (closed-shell singlet)



Provided files include:





.gjf: Gaussian input file




.log: Gaussian output log with vibrational and SCF convergence data




.chk and .fchk: checkpoint files for further analysis (e.g., population, orbitals)




.sh: SLURM submission script for HPC execution (This file is mistakenly taken from other calculations. It reflects, to some extent, the way calculations are run, but does not correspond to this calculation in detail.)10   Optimized Geometry of the Al₄O₆ Nanocluster from DFT CalculationsAl     1.09480   -0.94128   -0.24526O      2.41690    1.41374   -3.09872O      3.16046    4.39692    2.92017Al     0.90588    3.57653   -0.18938Al    -2.66760    1.17393    1.02420O     -1.12792    1.25949   -2.64659Al     0.97103    1.22131    3.67039O      3.95920    1.45269    1.06408O     -1.29024    4.36672    2.97895O     -1.15722   -2.00700    2.82868  





These data can be used for further electronic structure analysis, molecular orbital visualization, or as input for condensed matter and materials simulations involving aluminum oxide nanostructures.
DOI: 10.5517/ccymbnj
title: CCDC 882528: Experimental Crystal Structure Determination

description: Related Article: A.C.Breman, J.M.M.Smits, R.de Gelder, J.H.van Maarseveen, S.Ingemann, H.Hiemstra|2012|Synlett|23|2195|doi:10.1055/s-0032-1317081
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccx8jnb
title: CCDC 842352: Experimental Crystal Structure Determination

description: Related Article: Zhengquan Zhou, Hui Liu, Qian Sun, Yun Li, Jing Yang, Juanjuan Liu, Peiyun Yan, Cunde Wang|2012|Synlett|23|2255|doi:10.1055/s-0032-1317044
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyrh16
title: CCDC 886508: Experimental Crystal Structure Determination

description: Related Article: A.G.Neo, L.Garrido, J.Diaz, S.Marcaccini, C.F.Marcos|2012|Synlett|23|2227|doi:10.1055/s-0032-1317032
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccygmgg
title: CCDC 877996: Experimental Crystal Structure Determination

description: Related Article: R.W.Bates, C.H.Tang, Yuting Tan, S.N.b.Buang|2012|Synlett|23|2266|doi:10.1055/s-0031-1290458
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccygpcf
title: CCDC 878055: Experimental Crystal Structure Determination

description: Related Article: R.W.Bates, C.H.Tang, Yuting Tan, S.N.b.Buang|2012|Synlett|23|2266|doi:10.1055/s-0031-1290458
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5281/zenodo.16730152
title: Optimized Geometry and Electronic Structure of the Al₄O₆ Nanocluster from DFT Calculations

description: This dataset contains the optimized structure and computed electronic properties of the Al₄O₆ nanocluster, obtained through density functional theory (DFT) calculations using Gaussian 16 (Revision C.01). The cluster comprises four aluminum (Al) atoms and six oxygen (O) atoms arranged in a compact geometry, optimized using the B3LYP functional and the 6-311++G(d,p) basis set.

Key results:





Total electronic energy: −1413.6346 a.u. (SCF Done)




Charge: 0; Multiplicity: 1 (closed-shell singlet)



Provided files include:





.gjf: Gaussian input file




.log: Gaussian output log with vibrational and SCF convergence data




.chk and .fchk: checkpoint files for further analysis (e.g., population, orbitals)




.sh: SLURM submission script for HPC execution (This file is mistakenly taken from other calculations. It reflects, to some extent, the way calculations are run, but does not correspond to this calculation in detail.)10   Optimized Geometry of the Al₄O₆ Nanocluster from DFT CalculationsAl     1.09480   -0.94128   -0.24526O      2.41690    1.41374   -3.09872O      3.16046    4.39692    2.92017Al     0.90588    3.57653   -0.18938Al    -2.66760    1.17393    1.02420O     -1.12792    1.25949   -2.64659Al     0.97103    1.22131    3.67039O      3.95920    1.45269    1.06408O     -1.29024    4.36672    2.97895O     -1.15722   -2.00700    2.82868  





These data can be used for further electronic structure analysis, molecular orbital visualization, or as input for condensed matter and materials simulations involving aluminum oxide nanostructures.
DOI: 10.5517/ccyp34v
title: CCDC 884217: Experimental Crystal Structure Determination

description: Related Article: Haohua Jie, Jian Li, Chunju Li, Xueshun Jia|2012|Synlett|23|2274|doi:10.1055/s-0032-1317030
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyp35w
title: CCDC 884218: Experimental Crystal Structure Determination

description: Related Article: Haohua Jie, Jian Li, Chunju Li, Xueshun Jia|2012|Synlett|23|2274|doi:10.1055/s-0032-1317030
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyp36x
title: CCDC 884219: Experimental Crystal Structure Determination

description: Related Article: Haohua Jie, Jian Li, Chunju Li, Xueshun Jia|2012|Synlett|23|2274|doi:10.1055/s-0032-1317030
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccybwhm
title: CCDC 874401: Experimental Crystal Structure Determination

description: Related Article: A.M.Starosotnikov, M.A.Bastrakov, V.V.Kachala, P.A.Belyakov, I.V.Fedyanin, S.A.Shevelev|2012|Synlett|23|2400|doi:10.1055/s-0032-1317115
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyk8d4
title: CCDC 880536: Experimental Crystal Structure Determination

description: Related Article: Zhongwen Wang|2012|Synlett|23|2311|doi:10.1055/s-0032-1317082
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccybwjn
title: CCDC 874402: Experimental Crystal Structure Determination

description: Related Article: A.M.Starosotnikov, M.A.Bastrakov, V.V.Kachala, P.A.Belyakov, I.V.Fedyanin, S.A.Shevelev|2012|Synlett|23|2400|doi:10.1055/s-0032-1317115
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccys8dc
title: CCDC 887263: Experimental Crystal Structure Determination

description: Related Article: Jinli Song, Xiaolong Li, Yongxin Chen, Mingming Zhao, Yani Dou, Baohua Chen|2012|Synlett|23|2416|doi:10.1055/s-0031-1290450
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccw7ph8
title: CCDC 811750: Experimental Crystal Structure Determination

description: Related Article: S.Singh, C.-M.Martinez, S.Calvet-Vitale, A.K.Prasad, T.Prange, P.I.Dalko, H.Dhimane|2012|Synlett|23|2421|doi:10.1055/s-0032-1316770
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccw7pj9
title: CCDC 811751: Experimental Crystal Structure Determination

description: Related Article: S.Singh, C.-M.Martinez, S.Calvet-Vitale, A.K.Prasad, T.Prange, P.I.Dalko, H.Dhimane|2012|Synlett|23|2421|doi:10.1055/s-0032-1316770
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyz9y4
title: CCDC 893077: Experimental Crystal Structure Determination

description: Related Article: Guoxiong Hua, A.L.Fuller, A.M.Z.Slawin, J.D.Woollins|2012|Synlett|23|2453|doi:10.1055/s-0032-1317310
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyz9z5
title: CCDC 893078: Experimental Crystal Structure Determination

description: Related Article: Guoxiong Hua, A.L.Fuller, A.M.Z.Slawin, J.D.Woollins|2012|Synlett|23|2453|doi:10.1055/s-0032-1317310
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyzb07
title: CCDC 893079: Experimental Crystal Structure Determination

description: Related Article: Guoxiong Hua, A.L.Fuller, A.M.Z.Slawin, J.D.Woollins|2012|Synlett|23|2453|doi:10.1055/s-0032-1317310
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccxvxzm
title: CCDC 860032: Experimental Crystal Structure Determination

description: Related Article: A.K.Mallik, T.K.Mandal, R.Pal, D.Ghoshal, A.Patra|2012|Synlett|23|2459|doi:10.1055/s-0032-1317319
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccy59zc
title: CCDC 869053: Experimental Crystal Structure Determination

description: Related Article: A.Rezvanian, A.Alizadeh, Long-Guan Zhu|2012|Synlett|23|2526|doi:10.1055/s-0032-1317181
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccypcyx
title: CCDC 884490: Experimental Crystal Structure Determination

description: Related Article: Hua Zhang, Ya Li, Fanghui Xu, Xin Feng Ren, Le Wang, Pei Zhou, Zhihua Sun|2012|Synlett|23|2485|doi:10.1055/s-0032-1317171
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccy7jsg
title: CCDC 871186: Experimental Crystal Structure Determination

description: Related Article: T.Subramanian, S.Parkin, H.P.Spielmann|2012|Synlett|23|2539|doi:10.1055/s-0031-1290461
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccydvsy
title: CCDC 876301: Experimental Crystal Structure Determination

description: Related Article: C.Menendez, N.Saffon, C.Lherbet, M.Baltas|2012|Synlett|23|2623|doi:10.1055/s-0032-1317446
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccydvtz
title: CCDC 876302: Experimental Crystal Structure Determination

description: Related Article: C.Menendez, N.Saffon, C.Lherbet, M.Baltas|2012|Synlett|23|2623|doi:10.1055/s-0032-1317446
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyq6nh
title: CCDC 885287: Experimental Crystal Structure Determination

description: Related Article: A.Rincon, V.Carmona, M.R.Torres, A.G.Csaky|2012|Synlett|23|2653|doi:10.1055/s-0032-1317447
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyq6pj
title: CCDC 885288: Experimental Crystal Structure Determination

description: Related Article: A.Rincon, V.Carmona, M.R.Torres, A.G.Csaky|2012|Synlett|23|2653|doi:10.1055/s-0032-1317447
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyq6qk
title: CCDC 885289: Experimental Crystal Structure Determination

description: Related Article: A.Rincon, V.Carmona, M.R.Torres, A.G.Csaky|2012|Synlett|23|2653|doi:10.1055/s-0032-1317447
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccx3xfb
title: CCDC 837912: Experimental Crystal Structure Determination

description: Related Article: E.M.Matson, W.P.Forrest, P.E.Fanwick, S.C.Bart|2011|J.Am.Chem.Soc.|133|4948|doi:10.1021/ja110158s
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccx3xgc
title: CCDC 837913: Experimental Crystal Structure Determination

description: Related Article: E.M.Matson, W.P.Forrest, P.E.Fanwick, S.C.Bart|2011|J.Am.Chem.Soc.|133|4948|doi:10.1021/ja110158s
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccx4n7x
title: CCDC 838619: Experimental Crystal Structure Determination

description: Related Article: P.K.Hashim, R.Thomas, N.Tamaoki|2011|Chem.-Eur.J.|17|7304|doi:10.1002/chem.201003526
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccx4n8y
title: CCDC 838620: Experimental Crystal Structure Determination

description: Related Article: P.K.Hashim, R.Thomas, N.Tamaoki|2011|Chem.-Eur.J.|17|7304|doi:10.1002/chem.201003526
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccx5l7w
title: CCDC 839518: Experimental Crystal Structure Determination

description: Related Article: K.Durka, A.A.Hoser, R.Kaminski, S.Lulinski, J.Serwatowski, W.Kozminski, K.Wozniak|2011|Cryst.Growth Des.|11|1835|doi:10.1021/cg200032e
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.