Information card for entry 4112983

Structure parameters

• Formula: C69 Cl6 Cu2 F42 N6 O
• Calculated formula: C69 Cl6 Cu2 F42 N6 O
• 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: 22.598 ± 0.01 Å
• b: 13.063 ± 0.005 Å
• c: 25.05 ± 0.011 Å
• α: 90°
• β: 109.73 ± 0.03°
• γ: 90°
• Cell volume: 6961 ± 5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1132
• Residual factor for significantly intense reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.2885
• Weighted residual factors for all reflections included in the refinement: 0.3097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.269
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No