Information card for entry 4111739

Structure parameters

• Formula: C66 H11 Au F30 N6
• Calculated formula: C66 H11 Au F30 N6
• SMILES: [Au]123c4c5nc(c4)C(=c4nc(cc4)C(=c4[nH]c(cc4)=C(c4nc(C(=c6n1c(cc6)=C(c1[n]2c(=C5c2c(c(c(c(c2F)F)F)F)F)cc1)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c3c4)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Aromatic and Antiaromatic Gold(III) Hexaphyrins with Multiple Gold-Carbon Bonds
• Authors of publication: Shigeki Mori; Atsuhiro Osuka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 8030 - 8031
• a: 11.427 ± 0.006 Å
• b: 24.541 ± 0.015 Å
• c: 19.626 ± 0.011 Å
• α: 90°
• β: 90.29 ± 0.02°
• γ: 90°
• Cell volume: 5504 ± 5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1328
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 0.784
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No