Information card for entry 4308940

Structure parameters

• Formula: C27 H28 Br Mn2 N6 O3
• Calculated formula: C27 H28 Br Mn2 N6 O3
• SMILES: [Mn]123(Br)([n]4n([Mn]56789(C#[O])C#[O])c(cc4C[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1)C[c]15[cH]6[cH]7[cH]8[cH]19)[O]=CN(C)C
• Title of publication: Redox Site Confinement in Highly Unsymmetric Dimanganese Complexes
• Authors of publication: Tianlu Sheng; Sebastian Dechert; Isabella Hyla-Kryspin; Rainer F. Winter; Franc Meyer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 3863 - 3874
• a: 9.2302 ± 0.0007 Å
• b: 12.3696 ± 0.0009 Å
• c: 13.0842 ± 0.001 Å
• α: 84.862 ± 0.006°
• β: 72.713 ± 0.006°
• γ: 82.59 ± 0.006°
• Cell volume: 1412.41 ± 0.19 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No