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Information card for entry 4507196
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Coordinates | 4507196.cif |
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Original paper (by DOI) | HTML |
Common name | 1H-PYD |
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Chemical name | 2,4,6-Triethyl-1,3,5-trisphenoxymethylbenzene , pyridine |
Formula | C38 H41 N O3 |
Calculated formula | C38 H41 N O3 |
SMILES | O(Cc1c(c(c(c(c1CC)COc1ccccc1)CC)COc1ccccc1)CC)c1ccccc1.n1ccccc1 |
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 | 14.0157 ± 0.0003 Å |
b | 13.5113 ± 0.0003 Å |
c | 16.6427 ± 0.0004 Å |
α | 90° |
β | 93.771 ± 0.002° |
γ | 90° |
Cell volume | 3144.81 ± 0.12 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 | 0.0726 |
Residual factor for significantly intense reflections | 0.0439 |
Weighted residual factors for significantly intense reflections | 0.0894 |
Weighted residual factors for all reflections included in the refinement | 0.1028 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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