Information card for entry 4316886

Structure parameters

• Formula: C22 H26 Br2 Cl Mn N4 O6
• Calculated formula: C22 H26 Br2 Cl Mn N4 O6
• Title of publication: Case Study on a Rare Effect: The Experimental and Theoretical Analysis of a Manganese(III) Spin-Crossover System
• Authors of publication: Shi Wang; Marilena Ferbinteanu; Crina Marinescu; Alexandra Dobrinescu; Qi-Dan Ling; Wei Huang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 9839 - 9851
• a: 17.6307 ± 0.0016 Å
• b: 8.0827 ± 0.0007 Å
• c: 18.1802 ± 0.0017 Å
• α: 90°
• β: 94.918 ± 0.002°
• γ: 90°
• Cell volume: 2581.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 0.797
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No