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Information card for entry 4509293
Preview
Coordinates | 4509293.cif |
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Original paper (by DOI) | HTML |
Formula | C15 H16 N4 O5 |
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Calculated formula | C15 H16 N4 O5 |
SMILES | O=C1N(C)C(=O)N(C)c2ncn(C)c12.O=C(O)c1cc(O)ccc1 |
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 | 7.687 ± 0.003 Å |
b | 6.948 ± 0.003 Å |
c | 28.098 ± 0.011 Å |
α | 90° |
β | 95.029 ± 0.007° |
γ | 90° |
Cell volume | 1494.9 ± 1 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0679 |
Residual factor for significantly intense reflections | 0.0636 |
Weighted residual factors for significantly intense reflections | 0.144 |
Weighted residual factors for all reflections included in the refinement | 0.1464 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.2 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179628 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/92. |
4509293.cif |
97207 | 2014-01-29 | cif/ Adding structures of 4509292, 4509293, 4509294, 4509295, 4509296, 4509297, 4509298, 4509299 via cif-deposit CGI script. |
4509293.cif |
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Users of the data should acknowledge the original authors of the
structural data.