Information card for entry 2010507

Structure parameters

• Common name: 9-Phenyl-3,4,4a,9a-tetrahydrotriptycene
• Chemical name: cis-9-Phenyl-3,4,4a,9,9a,10-hexahydro-9,10[1',2']benzenoanthracene
• Formula: C26 H22
• Calculated formula: C26 H22
• SMILES: c1cccc2c1C1(c3ccccc3C2[C@@H]2[C@H]1C=CCC2)c1ccccc1.c1cccc2c1C1(c3ccccc3C2[C@H]2[C@@H]1C=CCC2)c1ccccc1
• Title of publication: 9-Phenyl-3,4,4a,9a-tetrahydrotriptycene and 9-phenyl-1,2,3,4,4a,9a-hexahydrotriptycene
• Authors of publication: Duan, Shaoming; Baker, Ronald J.; Masnovi, John
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 99 - 101
• a: 9.3991 ± 0.0007 Å
• b: 9.7733 ± 0.0004 Å
• c: 10.5899 ± 0.0007 Å
• α: 90.376 ± 0.004°
• β: 71.465 ± 0.005°
• γ: 104.463 ± 0.005°
• Cell volume: 890.29 ± 0.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections included in the refinement: 2.03
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No