Information card for entry 4501317

Structure parameters

• Formula: C30 H16 O4
• Calculated formula: C30 H16 O4
• SMILES: O=C(OC)c1cc2C#CC#Cc3c(C#Cc4c(C#Cc2cc1)cccc4)ccc(c3)C(=O)OC
• Title of publication: Polymorphism of Dehydrobenzo[14]annulene Possessing Two Methyl Ester Groups in Noncentrosymmetric Positions
• Authors of publication: Hisaki, Ichiro; Kometani, Eriko; Shigemitsu, Hajime; Saeki, Akinori; Seki, Shu; Tohnai, Norimitsu; Miyata, Mikiji
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 5488 - 5497
• a: 11.5094 ± 0.0002 Å
• b: 8.92224 ± 0.00016 Å
• c: 21.9131 ± 0.0004 Å
• α: 90°
• β: 102.471 ± 0.0009°
• γ: 90°
• Cell volume: 2197.15 ± 0.07 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 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: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No