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Information card for entry 7217886
Preview
| Coordinates | 7217886.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | tert-butyl pyrazole |
|---|---|
| Chemical name | 1-tert-butyl-5-(4-(1-tert-butyl-1H-pyrazol-5-yl)phenyl-1H-pyrazole |
| Formula | C10 H13 N2 |
| Calculated formula | C10 H13 N2 |
| 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 | 6.9093 ± 0.0001 Å |
| b | 7.9188 ± 0.0001 Å |
| c | 10.0033 ± 0.0002 Å |
| α | 67.311 ± 0.001° |
| β | 89.29 ± 0.001° |
| γ | 65.606 ± 0.001° |
| Cell volume | 452.795 ± 0.014 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0543 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1268 |
| Weighted residual factors for all reflections included in the refinement | 0.1426 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180509 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/78. |
7217886.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 {}' |
7217886.cif |
| 122727 | 2014-09-03 | cif/ Adding structures of 7217881, 7217882, 7217883, 7217884, 7217885, 7217886 via cif-deposit CGI script. |
7217886.cif |
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Users of the data should acknowledge the original authors of the
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