Information card for entry 1513729

Structure parameters

• Formula: C45 H40 O3
• Calculated formula: C45 H40 O3
• SMILES: O1O[C@@]23C(=C(c4c(cc(cc4C)C)C)c4c3cccc4)C3=C(c4c([C@@]13c1c2cccc1)cccc4)c1c(cc(cc1C)C)C.C(=O)(C)C
• Title of publication: Benz[c]indeno[2,1-a]fluorene: a 2,3-naphthoquinodimethane incorporated into an indenofluorene frame
• Authors of publication: Miyoshi, Hirokazu; Nobusue, Shunpei; Shimizu, Akihiro; Hisaki, Ichiro; Miyata, Mikiji; Tobe, Yoshito
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 163
• a: 8.266 ± 0.0009 Å
• b: 18.71 ± 0.002 Å
• c: 21.637 ± 0.002 Å
• α: 90°
• β: 90.739 ± 0.003°
• γ: 90°
• Cell volume: 3346 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.2344
• Residual factor for significantly intense reflections: 0.1079
• Weighted residual factors for significantly intense reflections: 0.2201
• Weighted residual factors for all reflections included in the refinement: 0.3123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No