Information card for entry 4129105

Structure parameters

• Formula: C52 H49 Cl2 N5 O
• Calculated formula: C52 H49 Cl2 N5 O
• SMILES: ClCCCl.[nH]1c2C(c3c(cc(cc3C)C)C)=c3nc(cc3)c3[nH]c(C(c4c(cc(cc4C)C)C)=c4nc(N5C(=O)C(=C(c1cc2)c1c(cc(cc1C)C)C)C=C5)cc4)cc3
• 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: 8.6711 ± 0.0002 Å
• b: 15.7062 ± 0.0004 Å
• c: 16.1757 ± 0.0004 Å
• α: 92.5156 ± 0.0018°
• β: 95.7126 ± 0.0019°
• γ: 98.8312 ± 0.0019°
• Cell volume: 2162.12 ± 0.09 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 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: 0.0748
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1841
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No