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Information card for entry 4505658
Preview
Coordinates | 4505658.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | isonicotinamide : 4-nitrobenzoic acid |
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Formula | C13 H11 N3 O5 |
Calculated formula | C13 H11 N3 O5 |
SMILES | n1ccc(cc1)C(=O)N.c1(ccc(N(=O)=O)cc1)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 | 20.512 ± 0.004 Å |
b | 5.1675 ± 0.001 Å |
c | 23.694 ± 0.005 Å |
α | 90° |
β | 90.66 ± 0.03° |
γ | 90° |
Cell volume | 2511.3 ± 0.9 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | I 1 2/a 1 |
Hall space group symbol | -I 2ya |
Residual factor for all reflections | 0.0678 |
Residual factor for significantly intense reflections | 0.0432 |
Weighted residual factors for significantly intense reflections | 0.1097 |
Weighted residual factors for all reflections included in the refinement | 0.12 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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