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Information card for entry 2242024
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| Coordinates | 2242024.cif |
|---|---|
| Structure factors | 2242024.hkl |
| Original IUCr paper | HTML |
| Chemical name | Oxalic acid–pyridine-4-carbonitrile (1/2) |
|---|---|
| Formula | C14 H10 N4 O4 |
| Calculated formula | C14 H10 N4 O4 |
| SMILES | c1cc(ccn1)C#N.C(=O)(O)C(=O)O.c1cc(ccn1)C#N |
| Title of publication | Oxalic acid–pyridine-4-carbonitrile (1/2) |
| Authors of publication | Zheng, Wen-Ni |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1625 |
| a | 3.6842 ± 0.0006 Å |
| b | 7.5816 ± 0.0005 Å |
| c | 12.4511 ± 0.0001 Å |
| α | 78.258 ± 0.001° |
| β | 85.301 ± 0.001° |
| γ | 82.547 ± 0.001° |
| Cell volume | 337.08 ± 0.06 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0427 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.096 |
| Weighted residual factors for all reflections included in the refinement | 0.1008 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 2235319 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287519 (current) | 2023-11-10 | cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46 |
2242024.cif 2242024.hkl |
| 219800 | 2019-10-28 | cif/2 Fixing Z values and formulae |
2242024.cif 2242024.hkl |
| 190609 | 2017-01-18 | cif/ hkl/ Adding structures of 2242024 via cif-deposit CGI script. |
2242024.cif 2242024.hkl |
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Users of the data should acknowledge the original authors of the
structural data.