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Information card for entry 7218773
Preview
Coordinates | 7218773.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | vanillic acid theobromine co-crystal dihydrate |
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Formula | C15 H20 N4 O8 |
Calculated formula | C15 H20 N4 O8 |
SMILES | OC(=O)c1ccc(O)c(OC)c1.O.O.O=C1c2n(cnc2N(C(=O)N1)C)C |
Title of publication | Co-crystals and co-crystal hydrates of vanillic acid |
Authors of publication | Jacobs, Ayesha; Amombo Noa, Francoise M. |
Journal of publication | CrystEngComm |
Year of publication | 2015 |
Journal volume | 17 |
Journal issue | 1 |
Pages of publication | 98 |
a | 8.2148 ± 0.0016 Å |
b | 8.2504 ± 0.0017 Å |
c | 13.132 ± 0.003 Å |
α | 102.82 ± 0.03° |
β | 97.46 ± 0.03° |
γ | 93.98 ± 0.03° |
Cell volume | 856 ± 0.3 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 | 0.0609 |
Residual factor for significantly intense reflections | 0.0415 |
Weighted residual factors for significantly intense reflections | 0.1045 |
Weighted residual factors for all reflections included in the refinement | 0.1156 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
180518 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/87. |
7218773.cif |
130988 | 2015-02-04 | cif/ Updating files of 7218771, 7218772, 7218773, 7218774, 7218775, 7218776, 7218777 Original log message: Adding full bibliography for 7218771--7218777.cif. |
7218773.cif |
127507 | 2014-11-19 | cif/ Adding structures of 7218771, 7218772, 7218773, 7218774, 7218775, 7218776, 7218777 via cif-deposit CGI script. |
7218773.cif |
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Users of the data should acknowledge the original authors of the
structural data.