Information card for entry 1513728

Structure parameters

• Formula: C50 H34 Cl2 N2 O2
• Calculated formula: C50 H34 Cl2 N2 O2
• SMILES: ClC1=C(Cl)C(=O)[C@@]2(C#N)[C@]34c5c(C(=C3C3=C(c6c([C@@]3([C@@]2(C#N)C1=O)c1c4cccc1)cccc6)c1c(C)cc(cc1C)C)c1c(C)cc(C)cc1C)cccc5
• 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: 9.251 ± 0.003 Å
• b: 18.592 ± 0.006 Å
• c: 22.277 ± 0.007 Å
• α: 90°
• β: 94.409 ± 0.009°
• γ: 90°
• Cell volume: 3820 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.1697
• Residual factor for significantly intense reflections: 0.0946
• Weighted residual factors for significantly intense reflections: 0.2204
• Weighted residual factors for all reflections included in the refinement: 0.2868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No