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Information card for entry 7204800
Preview
Coordinates | 7204800.cif |
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Original paper (by DOI) | HTML |
Common name | pyrazinecarboxamide, 4-nitrobenzamide |
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Chemical name | pyrazinecarboxamide, 4-nitrobenzamide |
Formula | C12 H11 N5 O4 |
Calculated formula | C12 H11 N5 O4 |
SMILES | c1(ccc(cc1)N(=O)=O)C(=O)N.n1c(cncc1)C(=O)N |
Title of publication | Heteromeric intermolecular interactions as synthetic tools for the formation of binary co-crystals |
Authors of publication | Christer B. Aakeröy; John Desper; Brian A. Helfrich |
Journal of publication | CrystEngComm |
Year of publication | 2004 |
Journal volume | 6 |
Journal issue | 5 |
Pages of publication | 19 - 24 |
a | 7.6155 ± 0.0007 Å |
b | 7.698 ± 0.0009 Å |
c | 21.587 ± 0.002 Å |
α | 95.59 ± 0.008° |
β | 94.719 ± 0.007° |
γ | 90.268 ± 0.008° |
Cell volume | 1255.1 ± 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 | 0.2052 |
Residual factor for significantly intense reflections | 0.0569 |
Weighted residual factors for significantly intense reflections | 0.1127 |
Weighted residual factors for all reflections included in the refinement | 0.1514 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.777 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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