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Information card for entry 4512877
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Coordinates | 4512877.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | TB |
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Chemical name | 3,3,5,5-Tetrakis(2,6-dimethyl-4-methoxyphenyl)biphenyl-cyclohexanone |
Formula | C54 H60 O5 |
Calculated formula | C54 H60 O5 |
SMILES | O(c1cc(c(c(c1)C)c1cc(cc(c1)c1c(cc(OC)cc1C)C)c1cc(cc(c1)c1c(cc(OC)cc1C)C)c1c(cc(OC)cc1C)C)C)C.O=C1CCCCC1 |
Title of publication | Tetraarylbiphenyl as a New Lattice Inclusion Host by Structure Reductionism: Shape and Size Complementarity Based on Torsional Flexibility |
Authors of publication | Neogi, Ishita; Bajpai, Alankriti; Savitha, Govardhan; Moorthy, Jarugu Narasimha |
Journal of publication | Crystal Growth & Design |
Year of publication | 2015 |
Journal volume | 15 |
Journal issue | 5 |
Pages of publication | 2129 |
a | 30.156 ± 0.013 Å |
b | 12.688 ± 0.005 Å |
c | 25.591 ± 0.012 Å |
α | 90° |
β | 115.696 ± 0.018° |
γ | 90° |
Cell volume | 8823 ± 7 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 3 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.2273 |
Residual factor for significantly intense reflections | 0.0913 |
Weighted residual factors for significantly intense reflections | 0.2029 |
Weighted residual factors for all reflections included in the refinement | 0.2896 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.936 |
Diffraction radiation probe | x-ray |
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/4512877.html
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