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Information card for entry 4512877
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| Coordinates | 4512877.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | TB |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179676 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/28. |
4512877.cif |
| 138068 | 2015-06-05 | cif/ Updating files of 4512869, 4512870, 4512871, 4512872, 4512873, 4512874, 4512875, 4512876, 4512877, 4512878 Original log message: Adding full bibliography for 4512869--4512878.cif. |
4512877.cif |
| 134951 | 2015-04-06 | cif/ Adding structures of 4512877 via cif-deposit CGI script. |
4512877.cif |
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Users of the data should acknowledge the original authors of the
structural data.