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Information card for entry 7229897
Preview
Coordinates | 7229897.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H21 N2 O4.5 |
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Calculated formula | C14 H21 N2 O4.5 |
SMILES | [NH+]12CCN(CC2)CC1.c1(c(ccc(c1)C(=O)[O-])O)OC.O |
Title of publication | Co-crystals and Salts of Vanillic Acid and Vanillin with Amines |
Authors of publication | Amombo Noa, Francoise M.; Mehlana, Gift |
Journal of publication | CrystEngComm |
Year of publication | 2018 |
Journal volume | 20 |
Journal issue | 7 |
Pages of publication | 896 - 905 |
a | 25.812 ± 0.002 Å |
b | 10.0083 ± 0.0009 Å |
c | 11.1713 ± 0.001 Å |
α | 90° |
β | 99.7 ± 0.002° |
γ | 90° |
Cell volume | 2844.7 ± 0.4 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 | 0.064 |
Residual factor for significantly intense reflections | 0.0518 |
Weighted residual factors for significantly intense reflections | 0.129 |
Weighted residual factors for all reflections included in the refinement | 0.1361 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Duplicate of | 7229906 |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
218552 (current) | 2019-09-19 | cif/7/22/ Marked entries 7229892-7229900 as duplicates of entries 7229901-7229909. |
7229897.cif |
218551 | 2019-09-19 | cif/7/22/ Replaced the incorrect bibliographical reference to the original publication with a proper one in entries 7229892-7229900. |
7229897.cif |
206489 | 2018-02-18 | cif/7 Fixing some Z values and formulae |
7229897.cif |
204960 | 2018-01-09 | cif/ Adding structures of 7229892, 7229893, 7229894, 7229895, 7229896, 7229897, 7229898, 7229899, 7229900 via cif-deposit CGI script. |
7229897.cif |
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Users of the data should acknowledge the original authors of the
structural data.