Information card for entry 4120794

Structure parameters

• Formula: C118 H120 B2 Cu2 F8 N8 O4
• Calculated formula: C118 H120 B2 Cu2 F8 N8 O4
• Title of publication: Hidden Non-Innocence in an Expanded Porphyrin: Electronic Structure of the Siamese-Twin Porphyrin's Dicopper Complex in Different Oxidation States
• Authors of publication: Lina K. Blusch; Kathryn E. Craigo; Vlad Martin-Diaconescu; Ashley B. McQuarters; Eckhard Bill; Sebastian Dechert; Serena DeBeer; Nicolai Lehnert; Franc Meyer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 13892 - 13899
• a: 18.8185 ± 0.001 Å
• b: 22.3182 ± 0.0013 Å
• c: 24.6188 ± 0.0012 Å
• α: 90°
• β: 97.898 ± 0.004°
• γ: 90°
• Cell volume: 10241.7 ± 1 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.13
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No