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Information card for entry 7217884
Preview
Coordinates | 7217884.cif |
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Original paper (by DOI) | HTML |
Common name | 4-phenyl-1-(1,1-dimethylethyl06,7-dihydro-1H- |
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Formula | C15 H16 N4 O |
Calculated formula | C15 H16 N4 O |
SMILES | n1(c2c(c(n[nH]c2=O)c2ccccc2)cn1)C(C)(C)C |
Title of publication | Energetic and Topological Approach for Characterization of Supramolecular Clusters in Organic Crystals |
Authors of publication | Frizzo, Clarissa Piccinin; Martins, Marcos A. P.; Tier, Aniele; Gindri, Izabelle M.; Meyer, Alexandre R.; Zanatta, Nilo; Bonacorso, Helio G.; Martins, Anna C. L. |
Journal of publication | RSC Adv. |
Year of publication | 2014 |
a | 6.2936 ± 0.0004 Å |
b | 8.6404 ± 0.0005 Å |
c | 13.6969 ± 0.0007 Å |
α | 104.214 ± 0.003° |
β | 95.59 ± 0.003° |
γ | 105.184 ± 0.003° |
Cell volume | 686.33 ± 0.07 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0485 |
Residual factor for significantly intense reflections | 0.0369 |
Weighted residual factors for significantly intense reflections | 0.0948 |
Weighted residual factors for all reflections included in the refinement | 0.103 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7217884.cif |
130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7217884.cif |
122727 | 2014-09-03 | cif/ Adding structures of 7217881, 7217882, 7217883, 7217884, 7217885, 7217886 via cif-deposit CGI script. |
7217884.cif |
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