Information card for entry 2234882

Structure parameters

• 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)
• 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.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 ų
• 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