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Information card for entry 4509314
Preview
Coordinates | 4509314.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 4-aminobenzoic acid 4-cyanobenzoic acid |
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Formula | C15 H12 N2 O4 |
Calculated formula | C15 H12 N2 O4 |
SMILES | C(=O)(c1ccc(cc1)N)O.C(=O)(c1ccc(cc1)C#N)O |
Title of publication | Designing Acid Acid Co-Crystals−The Use of Hammett Substitution Constants |
Authors of publication | Chadwick, Keith; Sadiq, Ghazala; Davey, Roger J.; Seaton, Colin C.; Pritchard, Robin G.; Parkin, Andrew |
Journal of publication | Crystal Growth & Design |
Year of publication | 2009 |
Journal volume | 9 |
Journal issue | 3 |
Pages of publication | 1278 |
a | 7.4406 ± 0.0004 Å |
b | 7.4008 ± 0.0004 Å |
c | 24.5392 ± 0.0016 Å |
α | 90° |
β | 99.012 ± 0.002° |
γ | 90° |
Cell volume | 1334.6 ± 0.13 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
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 | 0.3136 |
Residual factor for significantly intense reflections | 0.1134 |
Weighted residual factors for significantly intense reflections | 0.2263 |
Weighted residual factors for all reflections included in the refinement | 0.2959 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.227 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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