Information card for entry 4133020

Structure parameters

• Formula: C51 H47 B Cl3 F2 N5
• Calculated formula: C51 H47 B Cl3 F2 N5
• SMILES: ClC(Cl)Cl.F[B]1(F)[n]2c3=C(c4n1c(cc4)c1[nH]c(C(c4c(cc(cc4C)C)C)=c4[nH]c(=C(c5[nH]c(cc5)c2cc3)c2c(cc(cc2C)C)C)cc4)cc1)c1c(cc(cc1C)C)C
• 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: 18.1823 ± 0.0004 Å
• b: 15.6106 ± 0.0002 Å
• c: 17.709 ± 0.0004 Å
• α: 90°
• β: 117.612 ± 0.003°
• γ: 90°
• Cell volume: 4453.98 ± 0.19 ų
• Cell temperature: 291.8 ± 0.1 K
• Ambient diffraction temperature: 291.8 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0883
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.198
• Weighted residual factors for all reflections included in the refinement: 0.21
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No