Information card for entry 1513730

Structure parameters

• Formula: C90 H73 Cl
• Calculated formula: C90 H73 Cl
• SMILES: Clc1ccccc1.c1cccc2c(c3c4c(c5ccccc5c4c4C=C[C@@H]5[C@H](c4c3c12)[C@]12C(=C(c3ccccc13)c1c(cc(cc1C)C)C)C1=C(c3ccccc3[C@@]51c1c2cccc1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.Clc1ccccc1.c1cccc2c(c3c4c(c5ccccc5c4c4C=C[C@H]5[C@@H](c4c3c12)[C@@]12C(=C(c3ccccc13)c1c(cc(cc1C)C)C)C1=C(c3ccccc3[C@]51c1c2cccc1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)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: 8.5044 ± 0.0001 Å
• b: 19.248 ± 0.0002 Å
• c: 20.4545 ± 0.0003 Å
• α: 82.0704 ± 0.0008°
• β: 78.1032 ± 0.0005°
• γ: 82.3308 ± 0.0007°
• Cell volume: 3225.9 ± 0.07 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.1817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No