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Information card for entry 4505659
Preview
Coordinates | 4505659.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 3,5-dinitrobenzoic acid : isonicotinamide : 4-toluic acid |
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Formula | C21 H18 N4 O9 |
Calculated formula | C21 H18 N4 O9 |
SMILES | n1ccc(cc1)C(=O)N.c1(cc(N(=O)=O)cc(N(=O)=O)c1)C(=O)O.c1(ccc(cc1)C)C(=O)O |
Title of publication | Do Polymorphic Compounds Make Good Cocrystallizing Agents? A Structural Case Study that Demonstrates the Importance of Synthon Flexibility |
Authors of publication | Aakeröy, Christer B.; Beatty, Alicia M.; Helfrich, Brian A.; Nieuwenhuyzen, Mark |
Journal of publication | Crystal Growth & Design |
Year of publication | 2003 |
Journal volume | 3 |
Journal issue | 2 |
Pages of publication | 159 |
a | 7.7628 ± 0.0011 Å |
b | 8.7216 ± 0.0012 Å |
c | 15.7426 ± 0.0019 Å |
α | 93.483 ± 0.002° |
β | 98.981 ± 0.003° |
γ | 93.913 ± 0.002° |
Cell volume | 1047.6 ± 0.2 Å3 |
Cell temperature | 203 ± 2 K |
Ambient diffraction temperature | 203 ± 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 | 0.0839 |
Residual factor for significantly intense reflections | 0.0433 |
Weighted residual factors for significantly intense reflections | 0.1052 |
Weighted residual factors for all reflections included in the refinement | 0.1209 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.883 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4505659.html
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