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Information card for entry 7229902
Preview
Coordinates | 7229902.cif |
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Original paper (by DOI) | HTML |
Formula | C14 H20 N4 O4 |
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Calculated formula | C14 H20 N4 O4 |
SMILES | Oc1c(cc(C(=O)O)cc1)OC.N12CN3CN(C2)CN(C1)C3 |
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 | 17.887 ± 0.002 Å |
b | 7.0953 ± 0.0009 Å |
c | 23.419 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2972.2 ± 0.6 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0492 |
Residual factor for significantly intense reflections | 0.0382 |
Weighted residual factors for significantly intense reflections | 0.0945 |
Weighted residual factors for all reflections included in the refinement | 0.1019 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
218546 (current) | 2019-09-19 | cif/7/22/99/ Updated bibliographic information in entries 7229901-7229909. |
7229902.cif |
204961 | 2018-01-09 | cif/ Adding structures of 7229901, 7229902, 7229903, 7229904, 7229905, 7229906, 7229907, 7229908, 7229909 via cif-deposit CGI script. |
7229902.cif |
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Users of the data should acknowledge the original authors of the
structural data.