Information card for entry 4112982

Structure parameters

• Formula: C67 H12 Cl2 Cu2 F30 N6 O4
• Calculated formula: C67 H12 Cl2 Cu2 F30 N6 O4
• Title of publication: Biscopper Complexes of meso-Aryl-Substituted Hexaphyrin: Gable Structures and Varying Antiferromagnetic Coupling
• Authors of publication: Soji Shimizu; Venkataramanarao G. Anand; Ryuichiro Taniguchi; Ko Furukawa; Tatsuhisa Kato; Toshihiko Yokoyama; Atsuhiro Osuka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 12280 - 12281
• a: 13.979 ± 0.003 Å
• b: 15.646 ± 0.003 Å
• c: 15.932 ± 0.004 Å
• α: 78.753 ± 0.004°
• β: 73.062 ± 0.004°
• γ: 74.027 ± 0.004°
• Cell volume: 3179.6 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2275
• Residual factor for significantly intense reflections: 0.1043
• Weighted residual factors for significantly intense reflections: 0.2147
• Weighted residual factors for all reflections included in the refinement: 0.2652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No