Information card for entry 4309769

Structure parameters

• Formula: C48 H48 Mn2 N9 O19
• Calculated formula: C48 H42 Mn2 N9 O19
• SMILES: [Mn]123(O[Mn]45(O1)([OH2])[n]1c(cccc1)c1[n]4c(cc(c1)c1c(cc(cc1C)C)C)c1[n]5cccc1)([OH2])[n]1c(cccc1)c1[n]2c(cc(c1)c1c(cc(cc1C)C)C)c1[n]3cccc1.O=N(=O)[O-].O=N(=O)[O-].O.O.O.O.O=N(=O)[O-].O.O
• 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: 7.9563 ± 0.0003 Å
• b: 13.3147 ± 0.0004 Å
• c: 25.5 ± 0.0007 Å
• α: 80.666 ± 0.002°
• β: 86.254 ± 0.002°
• γ: 84 ± 0.002°
• Cell volume: 2647.77 ± 0.15 ų
• Cell temperature: 183.2 K
• Ambient diffraction temperature: 183.2 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: 0.0676
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for all reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections: 2.172
• Goodness-of-fit parameter for all reflections included in the refinement: 2.17
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No