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Information card for entry 2242434
Preview
Coordinates | 2242434.cif |
---|---|
Structure factors | 2242434.hkl |
Original IUCr paper | HTML |
Chemical name | Gallic Acid Tris-Caffeine hexahydrate |
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Formula | C31 H48 N12 O17 |
Calculated formula | C31 H48 N12 O17 |
SMILES | Oc1cc(cc(O)c1O)C(=O)O.O=C1N(C(=O)N(c2ncn(c12)C)C)C.O.O=C1N(C(=O)c2n(cnc2N1C)C)C.O=C1N(C(=O)N(c2ncn(c12)C)C)C.O.O.O.O.O |
Title of publication | Crystal water as the molecular glue for obtaining different co-crystal ratios: the case of gallic acid tris-caffeine hexahydrate |
Authors of publication | Vella-Zarb, L.; Baisch, U. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2018 |
Journal volume | 74 |
Journal issue | 4 |
Pages of publication | 559 - 562 |
a | 16.5434 ± 0.0003 Å |
b | 6.79456 ± 0.00011 Å |
c | 18.139 ± 0.0004 Å |
α | 90° |
β | 110.865 ± 0.002° |
γ | 90° |
Cell volume | 1905.21 ± 0.07 Å3 |
Cell temperature | 150.15 K |
Ambient diffraction temperature | 150.15 K |
Number of distinct elements | 4 |
Space group number | 7 |
Hermann-Mauguin space group symbol | P 1 c 1 |
Hall space group symbol | P -2yc |
Residual factor for all reflections | 0.0372 |
Residual factor for significantly intense reflections | 0.033 |
Weighted residual factors for significantly intense reflections | 0.0812 |
Weighted residual factors for all reflections included in the refinement | 0.0864 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
207157 (current) | 2018-03-28 | cif/ hkl/ Adding structures of 2242434 via cif-deposit CGI script. |
2242434.cif 2242434.hkl |
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Users of the data should acknowledge the original authors of the
structural data.