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Information card for entry 1542800
Preview
Coordinates | 1542800.cif |
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Original paper (by DOI) | HTML |
Formula | C29 H26 N4 O8 |
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Calculated formula | C29 H26 N4 O8 |
SMILES | Oc1cc2OC(c3ccc(O)c(O)c3)=C(O)C(=O)c2c(O)c1.n1ccc(/N=N/c2ccncc2)cc1.O1CCCC1 |
Title of publication | Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids |
Authors of publication | Dubey, Ritesh; Desiraju, Gautam R. |
Journal of publication | IUCrJ |
Year of publication | 2015 |
Journal volume | 2 |
Journal issue | 4 |
Pages of publication | 402 - 408 |
a | 10.0918 ± 0.0017 Å |
b | 11.4244 ± 0.0019 Å |
c | 13.052 ± 0.002 Å |
α | 98.573 ± 0.007° |
β | 95.19 ± 0.007° |
γ | 115.078 ± 0.008° |
Cell volume | 1327.7 ± 0.4 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.1232 |
Residual factor for significantly intense reflections | 0.0898 |
Weighted residual factors for significantly intense reflections | 0.2511 |
Weighted residual factors for all reflections included in the refinement | 0.2647 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.168 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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