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Information card for entry 4507202
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Coordinates | 4507202.cif |
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Original paper (by DOI) | HTML |
Common name | 1H-TCM(2) |
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Chemical name | 2,4,6-Triethyl-1,3,5-trisphenoxymethylbenzene , tetrachloromethane (2) |
Formula | C34 H36 Cl4 O3 |
Calculated formula | C34 H36 Cl4 O3 |
SMILES | ClC(Cl)(Cl)Cl.O(c1ccccc1)Cc1c(CC)c(c(c(c1CC)COc1ccccc1)CC)COc1ccccc1 |
Title of publication | Polymorphism through Desolvation of the Solvates of a van der Waals Host |
Authors of publication | Bhattacharya, Suman; Saha, Binoy K. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2013 |
Journal volume | 13 |
Journal issue | 2 |
Pages of publication | 606 |
a | 13.59 ± 0.0007 Å |
b | 10.4856 ± 0.0005 Å |
c | 22.5449 ± 0.0011 Å |
α | 90° |
β | 92.837 ± 0.005° |
γ | 90° |
Cell volume | 3208.7 ± 0.3 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.2236 |
Residual factor for significantly intense reflections | 0.0783 |
Weighted residual factors for significantly intense reflections | 0.1559 |
Weighted residual factors for all reflections included in the refinement | 0.2216 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.937 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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