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Information card for entry 2312771
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Coordinates | 2312771.cif |
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Original IUCr paper | HTML |
Chemical name | 1,2,4,5-Benzene tetracarboxylic acid bis(1,7-phenanthroline) |
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Formula | C34 H22 N4 O8 |
Calculated formula | C34 H22 N4 O8 |
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 | 7.0595 ± 0.0007 Å |
b | 7.2153 ± 0.0007 Å |
c | 13.9211 ± 0.0013 Å |
α | 91.067 ± 0.004° |
β | 102.473 ± 0.004° |
γ | 106 ± 0.004° |
Cell volume | 663.22 ± 0.11 Å3 |
Cell temperature | 180 K |
Ambient diffraction temperature | 180 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 | 0.0357 |
Residual factor for significantly intense reflections | 0.0299 |
Weighted residual factors for significantly intense reflections | 0.0533 |
Weighted residual factors for all reflections included in the refinement | 0.0578 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1101 |
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. |
2312771.cif |
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Users of the data should acknowledge the original authors of the
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