Information card for entry 4508998

Structure parameters

• Formula: C28 H16 O8
• Calculated formula: C28 H16 O8
• SMILES: C(=O)(OC)c1cc2C#CC#Cc3c(C#CC#Cc2cc1C(=O)OC)cc(C(=O)OC)c(C(=O)OC)c3
• Title of publication: Conformational Polymorphism of Octadehydrodibenzo[12]annulene with Dimethyl Phthalate Moieties
• Authors of publication: Hisaki, Ichiro; Sakamoto, Yuu; Shigemitsu, Hajime; Tohnai, Norimitsu; Miyata, Mikiji
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 414
• a: 12.0874 ± 0.0004 Å
• b: 12.7221 ± 0.0004 Å
• c: 7.1581 ± 0.0003 Å
• α: 90°
• β: 97.64 ± 0.002°
• γ: 90°
• Cell volume: 1090.98 ± 0.07 ų
• Cell temperature: 113.1 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 significantly intense reflections: 0.0433
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No