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Information card for entry 2105747
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Coordinates | 2105747.cif |
---|---|
Original IUCr paper | HTML |
Formula | C56 H62 N12 O8 |
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Calculated formula | C56 H62 N12 O8 |
SMILES | n1ccc(cc1)/C=N/N=C/c1ccncc1.n1ccc(cc1)/C=N/N=C/c1ccncc1.n1ccc(cc1)/C=N/N=C/c1ccncc1.OC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)O.OC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)O |
Title of publication | Binary co-crystals of the active pharmaceutical ingredient 1,4-bis(4-pyridyl)-2,3-diaza-1,3-butadiene and camphoric acid |
Authors of publication | Bisht, Kamal Kumar; Patel, Priyank; Rachuri, Yadagiri; Eringathodi, Suresh |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2014 |
Journal volume | 70 |
Journal issue | 1 |
Pages of publication | 63 - 71 |
a | 9.9568 ± 0.0017 Å |
b | 12.914 ± 0.002 Å |
c | 20.203 ± 0.004 Å |
α | 90° |
β | 95.734 ± 0.003° |
γ | 90° |
Cell volume | 2584.7 ± 0.8 Å3 |
Cell temperature | 110 ± 2 K |
Ambient diffraction temperature | 110 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0763 |
Residual factor for significantly intense reflections | 0.0712 |
Weighted residual factors for significantly intense reflections | 0.1733 |
Weighted residual factors for all reflections included in the refinement | 0.1777 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/2105747.html
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