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Information card for entry 4512876
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| Coordinates | 4512876.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | TB |
|---|---|
| Chemical name | 3,3,5,5-Tetrakis(2,6-dimethyl-4-methoxyphenyl)biphenyl-cyclooctane |
| Formula | C56 H66 O4 |
| Calculated formula | C56 H66 O4 |
| 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 | 26.616 ± 0.003 Å |
| b | 14.999 ± 0.0011 Å |
| c | 11.5435 ± 0.0009 Å |
| α | 90° |
| β | 102.608 ± 0.002° |
| γ | 90° |
| Cell volume | 4497.2 ± 0.7 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 | 0.1246 |
| Residual factor for significantly intense reflections | 0.0802 |
| Weighted residual factors for significantly intense reflections | 0.2117 |
| Weighted residual factors for all reflections included in the refinement | 0.2769 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4512876.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. |
4512876.cif |
| 134949 | 2015-04-06 | cif/ Adding structures of 4512876 via cif-deposit CGI script. |
4512876.cif |
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Users of the data should acknowledge the original authors of the
structural data.