Information card for entry 4111740

Structure parameters

• Formula: C74 H8 Au2 Cl2 F30 N6
• Calculated formula: C74 H8 Au2 Cl2 F30 N6
• SMILES: C(CCCCC)C.[Au]123n4c5C(=c6c1c1[Au]78n9c(=C(c1n6)c1c(F)c(F)c(F)c(c1F)F)ccc9=C(c1c(F)c(F)c(c(c1F)F)F)c1ccc(=C(c6nc(=C(c9c(F)c(F)c(c(F)c9F)F)c9[n]2c(=C(c2c(F)c(F)c(F)c(c2F)F)c4cc5)cc9)c3c76)c2c(F)c(F)c(F)c(c2F)F)[n]81)c1c(F)c(F)c(F)c(F)c1F.C(Cl)Cl
• 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: 17.983 ± 0.007 Å
• b: 26.93 ± 0.01 Å
• c: 28.196 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13655 ± 9 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No