Information card for entry 8104575

Structure parameters

• Formula: C31 H26 Br Cl2 N O2 S
• Calculated formula: C31 H26 Br Cl2 N O2 S
• SMILES: Brc1ccc(c2[nH]c3c(c2c2c(O)ccc4c2cccc4)c2c(cc3)cccc2)cc1.ClCCl.S(=O)(C)C
• Title of publication: Crystal structure of 1-(2-(4-bromophenyl)-2,3-dihydro-1H-benzo[e]indol-1-yl)-naphthalen-2-ol – dichloromethane – dimethyl sulfoxide (1/1/1), C28H18BrNO·CH2Cl2·C2H6SO
• Authors of publication: Zhu, Lei; Wang, Jiao; Zhao, Jingzhe; Miao, Shaobin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 6
• Pages of publication: 1239 - 1241
• a: 11.7627 ± 0.0007 Å
• b: 11.8731 ± 0.0009 Å
• c: 11.924 ± 0.0007 Å
• α: 76.952 ± 0.003°
• β: 85.718 ± 0.006°
• γ: 60.534 ± 0.003°
• Cell volume: 1411.16 ± 0.17 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No