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Information card for entry 2016498
Preview
Coordinates | 2016498.cif |
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Structure factors | 2016498.hkl |
Original IUCr paper | HTML |
Common name | 4-(phenylazo)anilinium hydrogen 5-nitroisophthalate monohydrate |
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Chemical name | 4-(phenyldiazenyl)anilinium 3-carboxy-5-nitrobenzoate monohydrate |
Formula | C20 H18 N4 O7 |
Calculated formula | C20 H18 N4 O7 |
SMILES | N(=Nc1ccccc1)c1ccc([NH3+])cc1.[O-]C(=O)c1cc(cc(N(=O)=O)c1)C(=O)O.O |
Title of publication | The 1:1 proton-transfer compounds of 4-(phenyldiazenyl)aniline (aniline yellow) with 3-nitrophthalic, 4-nitrophthalic and 5-nitroisophthalic acids |
Authors of publication | Smith, Graham; Wermuth, Urs D.; Young, David J.; White, Jonathan M. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2008 |
Journal volume | 64 |
Journal issue | 3 |
Pages of publication | o123 - o127 |
a | 14.0965 ± 0.0015 Å |
b | 6.7602 ± 0.0007 Å |
c | 43.091 ± 0.005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4106.4 ± 0.8 Å3 |
Cell temperature | 130 ± 2 K |
Ambient diffraction temperature | 130 ± 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 | 0.106 |
Residual factor for significantly intense reflections | 0.0846 |
Weighted residual factors for significantly intense reflections | 0.204 |
Weighted residual factors for all reflections included in the refinement | 0.2109 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.222 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
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