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Information card for entry 7226762
Preview
Coordinates | 7226762.cif |
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Original paper (by DOI) | HTML |
Chemical name | (Z)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)acrylonitrile |
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Formula | C17 H14 N2 O4 |
Calculated formula | C17 H14 N2 O4 |
SMILES | O(c1cc(/C=C(c2ccc(N(=O)=O)cc2)\C#N)ccc1OC)C |
Title of publication | Isostructural polymorphs: qualitative insights from energy frameworks |
Authors of publication | Jha, Kunal Kumar; Dutta, Sanjay; Kumar, Vijay; Munshi, Parthapratim |
Journal of publication | CrystEngComm |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 43 |
Pages of publication | 8497 |
a | 8.6636 ± 0.0004 Å |
b | 11.9452 ± 0.0006 Å |
c | 14.3305 ± 0.0007 Å |
α | 100.527 ± 0.002° |
β | 90.917 ± 0.002° |
γ | 95.64 ± 0.002° |
Cell volume | 1450.15 ± 0.12 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0883 |
Residual factor for significantly intense reflections | 0.0628 |
Weighted residual factors for significantly intense reflections | 0.139 |
Weighted residual factors for all reflections included in the refinement | 0.1495 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
Diffraction radiation wavelength | 0.71073 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/7226762.html
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Users of the data should acknowledge the original authors of the
structural data.