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Information card for entry 7210536
Preview
Coordinates | 7210536.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 2,6-bis(2,4-dichlorobenzylidene)cyclohexanone |
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Formula | C20 H14 Cl4 O |
Calculated formula | C20 H14 Cl4 O |
SMILES | Clc1cc(Cl)ccc1/C=C/1CCC/C(=C\c2ccc(Cl)cc2Cl)C1=O |
Title of publication | Experimental verification of a subtle low-temperature phase transition suggested by DFT-D energy minimisation |
Authors of publication | Bond, Andrew D.; Solanko, Katarzyna A.; van de Streek, Jacco; Neumann, Marcus A. |
Journal of publication | CrystEngComm |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 6 |
Pages of publication | 1768 |
a | 14.365 ± 0.0005 Å |
b | 7.7434 ± 0.0002 Å |
c | 31.8361 ± 0.001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3541.25 ± 0.19 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0388 |
Residual factor for significantly intense reflections | 0.032 |
Weighted residual factors for significantly intense reflections | 0.0717 |
Weighted residual factors for all reflections included in the refinement | 0.0744 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.125 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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