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Information card for entry 2234882
Preview
Coordinates | 2234882.cif |
---|---|
Structure factors | 2234882.hkl |
Original IUCr paper | HTML |
Chemical name | <i>rac</i>-7,7',9,9'-Tetraphenyl-9a,9a'-bi(7,8,9,9a-tetrahydro-6a<i>H</i>- pentaleno[1,2,3-<i>ij</i>]naphthalen-8-one) |
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Formula | C54 H38 O2 |
Calculated formula | C54 H38 O2 |
SMILES | O=C1[C@H]([C@]2([C@@]34[C@@H](C(=O)[C@H]([C@@H]3c3cccc5cccc4c35)c3ccccc3)c3ccccc3)[C@H]([C@@H]1c1ccccc1)c1cccc3cccc2c13)c1ccccc1 |
Title of publication | <i>rac</i>-7,7',9,9'-Tetraphenyl-9a,9a'-bi(7,8,9,9a-tetrahydro-6a<i>H</i>-pentaleno[1,2,3-<i>ij</i>]naphthalen-8-one) |
Authors of publication | Zhang, Xiangdong; Ye, Junwei; Gong, Weitao; Lin, Yuan; Ning, Guiling |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 5 |
Pages of publication | o1329 |
a | 14.325 ± 0.003 Å |
b | 13.448 ± 0.003 Å |
c | 19.914 ± 0.004 Å |
α | 90° |
β | 101.449 ± 0.005° |
γ | 90° |
Cell volume | 3759.9 ± 1.4 Å3 |
Cell temperature | 275 ± 2 K |
Ambient diffraction temperature | 275 ± 2 K |
Number of distinct elements | 3 |
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 | 0.135 |
Residual factor for significantly intense reflections | 0.0659 |
Weighted residual factors for significantly intense reflections | 0.1246 |
Weighted residual factors for all reflections included in the refinement | 0.1609 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2234882.html
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Users of the data should acknowledge the original authors of the
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