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Information card for entry 2017909
Preview
Coordinates | 2017909.cif |
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Structure factors | 2017909.hkl |
Original IUCr paper | HTML |
Common name | isonipecotamide 3,5-dinitrobenzoate |
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Chemical name | 4-carbamoylpiperidinium 3,5-dinitrobenzoate |
Formula | C13 H16 N4 O7 |
Calculated formula | C13 H16 N4 O7 |
SMILES | O=C(N)C1CC[NH2+]CC1.O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1 |
Title of publication | Hydrogen bonding in the anhydrous 1:1 proton-transfer compounds of isonipecotamide with nitro-substituted benzoic acids: the salts of the three isomeric mononitrobenzoic acids and of 3,5-dinitrobenzoic acid |
Authors of publication | Smith, Graham; Wermuth, Urs D. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 12 |
Pages of publication | o614 - o618 |
a | 5.7159 ± 0.0005 Å |
b | 11.997 ± 0.0012 Å |
c | 12.6447 ± 0.001 Å |
α | 111.37 ± 0.008° |
β | 99.504 ± 0.007° |
γ | 100.772 ± 0.008° |
Cell volume | 767.04 ± 0.14 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 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 | 0.0605 |
Residual factor for significantly intense reflections | 0.0397 |
Weighted residual factors for significantly intense reflections | 0.0866 |
Weighted residual factors for all reflections included in the refinement | 0.0924 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2017909.html
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