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Information card for entry 7207660
Preview
Coordinates | 7207660.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Caffeine:2-iodo-4nitroaniline |
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Formula | C14 H15 I N6 O4 |
Calculated formula | C14 H15 I N6 O4 |
SMILES | Ic1c(N)ccc(c1)N(=O)=O.O=C1N(C(=O)c2n(C)cnc2N1C)C |
Title of publication | Co-crystals of caffeine with substituted nitroanilines and nitrobenzoic acids: Structure‒mechanical property and thermal studies |
Authors of publication | Ghosh, Soumyajit; Malla Reddy, C. |
Journal of publication | CrystEngComm |
Year of publication | 2012 |
Journal volume | 14 |
Journal issue | 7 |
Pages of publication | 2444 |
a | 8.1283 ± 0.0005 Å |
b | 13.8659 ± 0.0007 Å |
c | 14.9447 ± 0.0008 Å |
α | 90° |
β | 97.473 ± 0.003° |
γ | 90° |
Cell volume | 1670.05 ± 0.16 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0608 |
Residual factor for significantly intense reflections | 0.0443 |
Weighted residual factors for significantly intense reflections | 0.1015 |
Weighted residual factors for all reflections included in the refinement | 0.1111 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.208 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7207660.cif |
120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7207660.cif |
52061 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 7207660, 7207661, 7207662, 7207663, 7207664, 7207665, 7207666, 7207667, 7207668 via cif-deposit CGI script. |
7207660.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.