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Information card for entry 7215930
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Coordinates | 7215930.cif |
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Original paper (by DOI) | HTML |
Common name | BPO.alpha-cyanocoumaric acid |
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Formula | C33 H28 N4 O7 |
Calculated formula | C33 H28 N4 O7 |
SMILES | O=C([O-])/C(=C/c1ccc(O)cc1)C#N.OC(=O)/C(=C/c1ccc(O)cc1)C#N.[nH+]1ccc(cc1)CCCc1ccn(=O)cc1 |
Title of publication | Comparison of pyridyl and pyridyl N-oxide groups as acceptor in hydrogen bonding with carboxylic acid |
Authors of publication | Saraswatula, Viswanadha G.; Bhat, Mukhtar A.; Gurunathan, Pradeep Kumar; Saha, Binoy K. |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 22 |
Pages of publication | 4715 |
a | 7.3004 ± 0.0009 Å |
b | 10.1353 ± 0.0013 Å |
c | 20.884 ± 0.002 Å |
α | 99.943 ± 0.009° |
β | 90.989 ± 0.009° |
γ | 108.782 ± 0.012° |
Cell volume | 1436.6 ± 0.3 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.1791 |
Residual factor for significantly intense reflections | 0.1181 |
Weighted residual factors for significantly intense reflections | 0.3032 |
Weighted residual factors for all reflections included in the refinement | 0.3593 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
Diffraction radiation wavelength | 0.7107 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/7215930.html
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Users of the data should acknowledge the original authors of the
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