Information card for entry 4133021

Structure parameters

• Formula: C53.5 H49 N5
• Calculated formula: C53.5 H49 N5
• SMILES: [nH]1c2C(=c3nc(c4nc(=C(c5[nH]c(C(=c6nc(cc6)c1cc2)c1c(cc(cc1C)C)C)cc5)c1c(cc(cc1C)C)C)cc4)cc3)c1c(cc(cc1C)C)C.c1(ccccc1)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: 12.02532 ± 0.00019 Å
• b: 16.4219 ± 0.0002 Å
• c: 43.1429 ± 0.0005 Å
• α: 90°
• β: 95.3076 ± 0.0013°
• γ: 90°
• Cell volume: 8483.3 ± 0.2 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No