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Information card for entry 7210750
Preview
Coordinates | 7210750.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C11 H8 Cl N3 O |
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Calculated formula | C11 H8 Cl N3 O |
SMILES | c1cncc(C(=O)Nc2ccc(cc2)Cl)n1 |
Title of publication | Effect of halogen bonding interaction on supramolecular assembly of halogen-substituted phenylpyrazinamides |
Authors of publication | Khavasi, Hamid Reza; Tehrani, Alireza Azhdari |
Journal of publication | CrystEngComm |
Year of publication | 2013 |
Journal volume | 15 |
Journal issue | 16 |
Pages of publication | 3222 |
a | 5.8668 ± 0.0005 Å |
b | 7.2831 ± 0.0007 Å |
c | 13.1604 ± 0.001 Å |
α | 101.762 ± 0.007° |
β | 96.668 ± 0.006° |
γ | 110.602 ± 0.006° |
Cell volume | 504.37 ± 0.08 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1012 |
Residual factor for significantly intense reflections | 0.0617 |
Weighted residual factors for significantly intense reflections | 0.1321 |
Weighted residual factors for all reflections included in the refinement | 0.1458 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7210750.html
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