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Information card for entry 1542835
Preview
Coordinates | 1542835.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C11 H12 O4 |
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Calculated formula | C11 H12 O4 |
SMILES | O=C(O)/C=C/c1cc(OC)c(OC)cc1 |
Title of publication | Crystal chemistry and photomechanical behavior of 3,4-dimethoxycinnamic acid: correlation between maximum yield in the solid-state topochemical reaction and cooperative molecular motion |
Authors of publication | Mishra, Manish Kumar; Mukherjee, Arijit; Ramamurty, Upadrasta; Desiraju, Gautam R. |
Journal of publication | IUCrJ |
Year of publication | 2015 |
Journal volume | 2 |
Journal issue | 6 |
Pages of publication | 653 - 660 |
a | 11.216 ± 0.006 Å |
b | 8.214 ± 0.006 Å |
c | 14.073 ± 0.012 Å |
α | 90° |
β | 128.86 ± 0.03° |
γ | 90° |
Cell volume | 1009.6 ± 1.3 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0465 |
Residual factor for significantly intense reflections | 0.0434 |
Weighted residual factors for significantly intense reflections | 0.1236 |
Weighted residual factors for all reflections included in the refinement | 0.1267 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
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/1542835.html
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