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Information card for entry 7151497
Preview
| Coordinates | 7151497.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C11 H16 N4 O |
|---|---|
| Calculated formula | C11 H16 N4 O |
| SMILES | N1C(=O)CC(=Nn2nc(C(C)(C)C)cc12)C |
| Title of publication | Synthesis and chemistry of 3-tert-butyl-1,5-diaminopyrazole. |
| Authors of publication | Blake, Alexander J.; Clarke, David; Mares, Richard W.; McNab, Hamish |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2003 |
| Journal volume | 1 |
| Journal issue | 23 |
| Pages of publication | 4268 - 4274 |
| a | 10.483 ± 0.005 Å |
| b | 9.356 ± 0.004 Å |
| c | 12.297 ± 0.003 Å |
| α | 90° |
| β | 101.14 ± 0.03° |
| γ | 90° |
| Cell volume | 1183.4 ± 0.8 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.139 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.136 |
| Weighted residual factors for all reflections included in the refinement | 0.171 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7151497.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151497.cif |
| 180300 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/14. |
7151497.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
7151497.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151497.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151497.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
7151497.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7151497.cif |
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Users of the data should acknowledge the original authors of the
structural data.