Information card for entry 4129107

Structure parameters

• Formula: C53 H47 Cl10 Cu N5 O2
• Calculated formula: C53 H47 Cl10 Cu N5 O2
• SMILES: [Cu]123(Cl)[O]=C4N5c6[n]3c(cc6)=C(c3n2c(N2C(=[O]1)C(=C(c1[nH]c(C(=C4C=C5)c4c(cc(cc4C)C)C)cc1)c1c(cc(cc1C)C)C)C=C2)cc3)c1c(cc(C)cc1C)C.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
• 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: 12.2842 ± 0.0003 Å
• b: 14.9772 ± 0.0003 Å
• c: 16.2006 ± 0.0003 Å
• α: 84.5774 ± 0.0017°
• β: 77.5388 ± 0.0017°
• γ: 67.318 ± 0.002°
• Cell volume: 2685.11 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No