Information card for entry 4129108

Structure parameters

• Formula: C50 H47 N5
• Calculated formula: C50 H47 N5
• SMILES: [nH]1c2ccc1n1cc(cc1)C(c1c(cc(cc1C)C)C)=c1[nH]c(=C(c3cn(c4nc(cc4)=C2c2c(cc(cc2C)C)C)cc3)c2c(cc(cc2C)C)C)cc1
• 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: 20.739 ± 0.0012 Å
• b: 12.7534 ± 0.0008 Å
• c: 32.675 ± 0.004 Å
• α: 90°
• β: 96.259 ± 0.008°
• γ: 90°
• Cell volume: 8590.8 ± 1.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/c 1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No