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Information card for entry 4027487
Preview
Coordinates | 4027487.cif |
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Original paper (by DOI) | HTML |
Common name | 2,4-Bis(4-hydroxy-2,6-dimethylphenyl)-1,5-dimethylbenzene |
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Chemical name | 2,4-Bis(4-hydroxy-2,6-dimethylphenyl)-1,5-dimethylbenzene-Benzonitrile |
Formula | C31 H33 N O2 |
Calculated formula | C31 H31 N O2 |
Title of publication | Crystal Engineering: Lattice Inclusion Based on O-H...O Hydrogen-Bonded Self-Assembly and Guest-Induced Structural Mimicry |
Authors of publication | Alankriti Bajpai; Palani Natarajan; Paloth Venugopalan; Jarugu Narasimha Moorthy |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 7858 - 7865 |
a | 8.2078 ± 0.001 Å |
b | 17.596 ± 0.002 Å |
c | 17.918 ± 0.002 Å |
α | 90° |
β | 97.284 ± 0.002° |
γ | 90° |
Cell volume | 2566.9 ± 0.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0674 |
Residual factor for significantly intense reflections | 0.0475 |
Weighted residual factors for significantly intense reflections | 0.1166 |
Weighted residual factors for all reflections included in the refinement | 0.1284 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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