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Information card for entry 2312772
Preview
Coordinates | 2312772.cif |
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Original IUCr paper | HTML |
Chemical name | 1,3-Di-4-pyridylpropane–2-hydroxybenzene-1,4-dicarboxylic acid (1/2) |
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Formula | C29 H26 N2 O10 |
Calculated formula | C29 H26 N2 O10 |
Title of publication | Computation screening for incorrectly determined cocrystal structures. |
Authors of publication | Chalupná, Simona; Hušák, Michal; Čejka, Jan; Fňukal, František; Klimeš, Jiří |
Journal of publication | Acta crystallographica Section B, Structural science, crystal engineering and materials |
Year of publication | 2025 |
Journal volume | 81 |
Journal issue | 2 |
a | 22.9392 ± 0.0011 Å |
b | 4.7809 ± 0.0002 Å |
c | 24.1632 ± 0.0011 Å |
α | 90° |
β | 96.542 ± 0.006° |
γ | 90° |
Cell volume | 2632.7 ± 0.2 Å3 |
Cell temperature | 291 ± 2 K |
Ambient diffraction temperature | 291 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.1035 |
Residual factor for significantly intense reflections | 0.047 |
Weighted residual factors for significantly intense reflections | 0.1059 |
Weighted residual factors for all reflections included in the refinement | 0.1292 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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297904 (current) | 2025-02-27 | cif/ Adding structures of 2312765, 2312766, 2312767, 2312768, 2312769, 2312770, 2312771, 2312772, 2312773 via cif-deposit CGI script. |
2312772.cif |
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Users of the data should acknowledge the original authors of the
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