Information card for entry 4305496

Structure parameters

• Formula: C45 H30 Br Mn N4
• Calculated formula: C45 H30 Br Mn N4
• Title of publication: Magnetic Susceptibility and Ground-State Zero-Field Splitting in High-Spin Mononuclear Manganese(III) of Inverted N-Methylated Porphyrin Complexes: Mn(2-NCH3NCTPP)Br#
• Authors of publication: Sheng-Wei Hung; Fuh-An Yang; Jyh-Horung Chen; Shin-Shin Wang; Jo-Yu Tung
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 7202 - 7206
• a: 10.1225 ± 0.0018 Å
• b: 16.506 ± 0.003 Å
• c: 21.104 ± 0.004 Å
• α: 90°
• β: 90.989 ± 0.003°
• γ: 90°
• Cell volume: 3525.6 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1065
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.2153
• Weighted residual factors for all reflections included in the refinement: 0.239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No