Information card for entry 4129104

Structure parameters

• Formula: C104 H94 Cl12 N10 O4
• Calculated formula: C104 H94 Cl12 N10 O4
• 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: 15.9672 ± 0.0004 Å
• b: 17.4963 ± 0.0005 Å
• c: 19.2176 ± 0.0007 Å
• α: 113.521 ± 0.003°
• β: 91.756 ± 0.002°
• γ: 98.502 ± 0.002°
• Cell volume: 4844.7 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1724
• Weighted residual factors for all reflections included in the refinement: 0.1874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No