Information card for entry 7125504

Structure parameters

• Formula: C38 H51 Cl2 Mn2 N6 O14
• Calculated formula: C38 H45 Cl2 Ho4 Mn2 N6 O14
• Title of publication: Structural characterisation of the H-bonded [MnII(OH2)2...(OCH3)2MnIII] motif: a model for resting state hydroxylic solvent coordination in M(II)-M(III) enzymes.
• Authors of publication: Boisen, A.; Hazell, A.; McKenzie, C. J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2001
• Journal issue: 20
• Pages of publication: 2136 - 2137
• a: 22.331 ± 0.001 Å
• b: 18.351 ± 0.001 Å
• c: 10.9217 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4475.7 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.048
• Goodness-of-fit parameter for significantly intense reflections: 1.344
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No