Information card for entry 7032711

Structure parameters

• Formula: C59 H63 B F3 Mn N9 O7 S
• Calculated formula: C59 H63 B F3 Mn N9 O7 S
• SMILES: [Mn]12([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)[n]3n([BH](n4[n]1c(cc4c1ccccc1)c1ccccc1)n1[n]2c(cc1c1ccccc1)c1ccccc1)c(cc3c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.O1CCCC1
• Title of publication: Geometric and electronic structure of a peroxomanganese(iii) complex supported by a scorpionate ligand.
• Authors of publication: Colmer, Hannah E.; Geiger, Robert A.; Leto, Domenick F.; Wijeratne, Gayan B.; Day, Victor W.; Jackson, Timothy A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 48
• Pages of publication: 17949 - 17963
• a: 17.6494 ± 0.0007 Å
• b: 14.7986 ± 0.0006 Å
• c: 21.9268 ± 0.0009 Å
• α: 90°
• β: 93.258 ± 0.002°
• γ: 90°
• Cell volume: 5717.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0549
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No