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Information card for entry 4509297
Preview
Coordinates | 4509297.cif |
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Original paper (by DOI) | HTML |
Formula | C15 H18 N4 O7 |
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Calculated formula | C15 H18 N4 O7 |
SMILES | OC(=O)c1c(O)cc(O)cc1.O=C1N(C)C(=O)N(C)c2ncn(C)c12.O |
Title of publication | Cocrystals of Caffeine and Hydroxybenzoic Acids Composed of Multiple Supramolecular Heterosynthons: Screening via Solution-Mediated Phase Transformation and Structural Characterization |
Authors of publication | Bučar, Dejan-Krešimir; Henry, Rodger F.; Lou, Xiaochun; Duerst, Richard W.; MacGillivray, Leonard R.; Zhang, Geoff G. Z. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2009 |
Journal volume | 9 |
Journal issue | 4 |
Pages of publication | 1932 |
a | 7.201 ± 0.003 Å |
b | 8.62 ± 0.004 Å |
c | 13.822 ± 0.006 Å |
α | 90.258 ± 0.007° |
β | 101.078 ± 0.007° |
γ | 106.517 ± 0.007° |
Cell volume | 805.6 ± 0.6 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.136 |
Residual factor for significantly intense reflections | 0.1092 |
Weighted residual factors for significantly intense reflections | 0.2107 |
Weighted residual factors for all reflections included in the refinement | 0.2227 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.291 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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