Information card for entry 4129109

Structure parameters

• Formula: C50 H46 B F2 N5
• Calculated formula: C50 H46 B F2 N5
• SMILES: F[B]1(F)n2c3ccc2n2cc(C(c4c(cc(cc4C)C)C)=c4[nH]c(=C(c5c(C)cc(cc5C)C)c5cn(cc5)c5[n]1c(=C3c1c(cc(cc1C)C)C)cc5)cc4)cc2
• 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: 11.90631 ± 0.00013 Å
• b: 16.82151 ± 0.00016 Å
• c: 21.0724 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4220.42 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No