Information card for entry 4309770

Structure parameters

• Formula: C21 H15 Cl2 Mn N3
• Calculated formula: C21 H15 Cl2 Mn N3
• SMILES: [Mn]12(Cl)(Cl)[n]3ccccc3c3[n]1c(cc(c3)c1ccccc1)c1[n]2cccc1
• 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: 12.16 ± 0.002 Å
• b: 9.756 ± 0.002 Å
• c: 16.676 ± 0.003 Å
• α: 90°
• β: 106.68 ± 0.03°
• γ: 90°
• Cell volume: 1895.1 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0843
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No