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Information card for entry 7212663
Preview
Coordinates | 7212663.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Mpo |
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Formula | C13 H12 N2 O |
Calculated formula | C13 H12 N2 O |
SMILES | O=C(Nc1ncccc1)c1ccc(cc1)C |
Title of publication | Synthesis, structural and conformational analysis of a 3 ×3 isomer grid based on nine methyl-N-(pyridyl)benzamides |
Authors of publication | Mocilac, Pavle; Tallon, Mark; Lough, Alan J.; Gallagher, John F. |
Journal of publication | CrystEngComm |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 10 |
Pages of publication | 3080 |
a | 5.9079 ± 0.0003 Å |
b | 7.714 ± 0.0004 Å |
c | 12.2606 ± 0.0008 Å |
α | 97.406 ± 0.002° |
β | 94.029 ± 0.002° |
γ | 107.463 ± 0.002° |
Cell volume | 525.04 ± 0.05 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.0471 |
Residual factor for significantly intense reflections | 0.0389 |
Weighted residual factors for significantly intense reflections | 0.1028 |
Weighted residual factors for all reflections included in the refinement | 0.1087 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
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/7212663.html
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