Information card for entry 4133023

Structure parameters

• Formula: C63 H48 B Cl3 Cu F2 N5 O
• Calculated formula: C63 H48 B Cl3 Cu F2 N5 O
• Title of publication: meso-Triaryl-Substituted Smaragdyrins: Facile Aromaticity Switching.
• Authors of publication: Xie, Daguan; Liu, Yang; Rao, Yutao; Kim, Gakhyun; Zhou, Mingbo; Yu, Donghai; Xu, Ling; Yin, Bangshao; Liu, Shubin; Tanaka, Takayuki; Aratani, Naoki; Osuka, Atsuhiro; Liu, Qingyun; Kim, Dongho; Song, Jianxin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 48
• Pages of publication: 16553 - 16559
• a: 29.5594 ± 0.0009 Å
• b: 11.4252 ± 0.0002 Å
• c: 32.9221 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11118.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1055
• Residual factor for significantly intense reflections: 0.098
• Weighted residual factors for significantly intense reflections: 0.2528
• Weighted residual factors for all reflections included in the refinement: 0.2586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No