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Information card for entry 7246042
Preview
Coordinates | 7246042.cif |
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Original paper (by DOI) | HTML |
Formula | C13 H14 N O8.5 |
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Calculated formula | C13 H14 N O8.5 |
SMILES | O=C([O-])c1c[nH+]ccc1.O.O.OC(=O)c1cc(O)c(O)c(O)c1 |
Title of publication | Crystal engineering, electron density analysis, and in situ variable temperature studies on co-crystal between nicotinic acid and gallic acid sesquihydrate |
Authors of publication | Iqbal, Infal; Mehmood, Arshad; Noureen, Sajida; Lecomte, Claude; Ahmed, Maqsood |
Journal of publication | CrystEngComm |
Year of publication | 2023 |
Journal volume | 25 |
Journal issue | 5 |
Pages of publication | 770 - 784 |
a | 11.849 ± 0.007 Å |
b | 11.915 ± 0.007 Å |
c | 12.432 ± 0.008 Å |
α | 92.987 ± 0.016° |
β | 116.174 ± 0.014° |
γ | 114.04 ± 0.015° |
Cell volume | 1379.8 ± 1.5 Å3 |
Cell temperature | 350 ± 2 K |
Ambient diffraction temperature | 350 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 | 0.4006 |
Residual factor for significantly intense reflections | 0.1358 |
Weighted residual factors for significantly intense reflections | 0.2096 |
Weighted residual factors for all reflections included in the refinement | 0.3477 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0497 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
294326 (current) | 2024-09-02 | cif/7: Fixing some Z values and formulae |
7246042.cif |
281416 | 2023-03-04 | cif/ Updating files of 7246035, 7246036, 7246037, 7246038, 7246039, 7246040, 7246041, 7246042, 7246043 Original log message: Adding full bibliography for 7246035--7246043.cif. |
7246042.cif |
280009 | 2022-12-23 | cif/ Adding structures of 7246035, 7246036, 7246037, 7246038, 7246039, 7246040, 7246041, 7246042, 7246043 via cif-deposit CGI script. |
7246042.cif |
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Users of the data should acknowledge the original authors of the
structural data.