Information card for entry 2230630

Structure parameters

• Chemical name: phenyl(2,4,5-triphenylcyclopenta-1,4-dien-1-yl)methanone
• Formula: C30 H22 O
• Calculated formula: C30 H22 O
• SMILES: O=C(C1=C(CC(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Phenyl(2,4,5-triphenylcyclopenta-1,4-dien-1-yl)methanone
• Authors of publication: Cordes, David B.; Hua, Guoxiong; Slawin, Alexandra M. Z.; Woollins, J. Derek
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1718
• a: 25.946 ± 0.006 Å
• b: 6.1573 ± 0.0014 Å
• c: 26.602 ± 0.006 Å
• α: 90°
• β: 102.236 ± 0.007°
• γ: 90°
• Cell volume: 4153.3 ± 1.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.1364
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.1878
• Weighted residual factors for all reflections included in the refinement: 0.2249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes