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Information card for entry 2105797
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| Coordinates | 2105797.cif |
|---|---|
| Structure factors | 2105797.hkl |
| Original IUCr paper | HTML |
| Common name | pyrazine-2-carboxyamide |
|---|---|
| Formula | C6 H7 N3 O |
| Calculated formula | C6 H7 N3 O |
| SMILES | NNC(=O)c1ccncc1 |
| Title of publication | Topological analysis of electron density and the electrostatic properties of isoniazid: an experimental and theoretical study |
| Authors of publication | Rajalakshmi, Gnanasekaran; Hathwar, Venkatesha R.; Kumaradhas, Poomani |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | 331 - 341 |
| a | 3.7601 ± 0.0001 Å |
| b | 11.2911 ± 0.0003 Å |
| c | 14.6877 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 623.58 ± 0.03 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0214 |
| Residual factor for significantly intense reflections | 0.0145 |
| Weighted residual factors for significantly intense reflections | 0.016 |
| Weighted residual factors for all reflections included in the refinement | 0.0172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192335 (current) | 2017-02-20 | cif/2/10/57/ (antanas@kurmis) Marking atom 'DUM0' as a dummy atom in entry 2105797. |
2105797.cif 2105797.hkl |
| 192334 | 2017-02-20 | cif/2/10/57/ (antanas@kurmis) Adding the _atom_site_type_symbol data item in entry 2105797. |
2105797.cif 2105797.hkl |
| 181876 | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/57. |
2105797.cif 2105797.hkl |
| 180915 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/57. |
2105797.cif 2105797.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2105797.cif 2105797.hkl |
| 108731 | 2014-04-03 | cif/ hkl/ Adding structures of 2105797 via cif-deposit CGI script. |
2105797.cif 2105797.hkl |
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Users of the data should acknowledge the original authors of the
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