Information card for entry 4309772

Structure parameters

• Formula: C19 H11 Cl2 Mn N3
• Calculated formula: C19 H11 Cl2 Mn N3
• SMILES: [Mn]12(Cl)(Cl)[n]3cccc4c3c3[n]1c1c(cc3cc4)ccc3c1[n]2ccc3
• Title of publication: General Synthesis of Di-μ-oxo Dimanganese Complexes as Functional Models for the Oxygen Evolving Complex of Photosystem II
• Authors of publication: Hongyu Chen; Ranitendranath Tagore; Siddhartha Das; Christopher Incarvito; J. W. Faller; Robert H. Crabtree; Gary W. Brudvig
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 7661 - 7670
• a: 7.5455 ± 0.0015 Å
• b: 9.5624 ± 0.0019 Å
• c: 12.599 ± 0.003 Å
• α: 95.91 ± 0.03°
• β: 97.55 ± 0.03°
• γ: 110.33 ± 0.03°
• Cell volume: 834.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No