Information card for entry 4129106

Structure parameters

• Formula: C51 H47 B Cl3 F2 N5
• Calculated formula: C51 H47 B Cl3 F2 N5
• Title of publication: Singly and Doubly Neo-Confused Smaragdyrins.
• Authors of publication: Rao, Yutao; Zhou, Wenjing; Xu, Ling; Zhou, Mingbo; Yin, Bangshao; Tanaka, Takayuki; Osuka, Atsuhiro; Song, Jianxin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 47
• Pages of publication: 18836 - 18844
• a: 9.2009 ± 0.0004 Å
• b: 23.2963 ± 0.0016 Å
• c: 21.177 ± 0.0013 Å
• α: 90°
• β: 97.172 ± 0.005°
• γ: 90°
• Cell volume: 4503.7 ± 0.5 ų
• Cell temperature: 99.96 ± 0.11 K
• Ambient diffraction temperature: 99.96 ± 0.11 K
• Number of distinct elements: 6
• 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: 0.1278
• Residual factor for significantly intense reflections: 0.0877
• Weighted residual factors for significantly intense reflections: 0.2326
• Weighted residual factors for all reflections included in the refinement: 0.2703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No