Information card for entry 4347837

Structure parameters

• Formula: C66 H32 Mn2 N18 O
• Calculated formula: C66 H32 Mn2 N18 O
• Title of publication: Phthalocyanine-Based Single-Component Molecular Conductor [Mn(III)(Pc)(CN)]2O.
• Authors of publication: Ikeda, Mitsuo; Murakawa, Hiroshi; Matsuda, Masaki; Hanasaki, Noriaki
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 15
• Pages of publication: 7314 - 7316
• a: 13.7022 ± 0.0014 Å
• b: 13.7022 ± 0.0014 Å
• c: 13.5358 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2541.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 126
• Hermann-Mauguin space group symbol: P 4/n n c :2
• Hall space group symbol: -P 4a 2bc
• Residual factor for all reflections: 0.1159
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No