Information card for entry 4114300

Structure parameters

• Formula: C118 H106 F12 Mn6 N12 O24 S4
• Calculated formula: C118 H106 F12 Mn6 N12 O24 S4
• SMILES: c1cc(cc2c3cc(cc[n]3[Mn]345([n]12)[O]1[Mn]26([n]7c(c8[n]2ccc(c8)C)cc(cc7)C)(O3)O[Mn]21([n]1c(c3[n]2ccc(c3)C)cc(cc1)C)([O]4[Mn]123([n]4ccc(cc4c4cc(cc[n]14)C)C)[O]1[Mn]47([n]8c(c9[n]4ccc(c9)C)cc(cc8)C)(O2)O[Mn]21([n]1c(c4[n]2ccc(c4)C)cc(cc1)C)([O]53)[O]=C(O7)c1c(cccc1c1ccc(cc1)C)c1ccc(cc1)C)[O]=C(O6)c1c(cccc1c1ccc(cc1)C)c1ccc(cc1)C)C)C.FC(F)(F)S(=O)(=O)[O-].FC(F)(S(=O)(=O)[O-])F.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Multinuclear Oxo-Bridged Manganese Complexes with a Bulky Substituted Benzoate Ligand: Novel Species Obtained by Using Steric Control
• Authors of publication: Sumitra Mukhopadhyay; William H. Armstrong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 13010 - 13011
• a: 15.4471 ± 0.0008 Å
• b: 15.0773 ± 0.0009 Å
• c: 27.7033 ± 0.0017 Å
• α: 90°
• β: 91.679 ± 0.002°
• γ: 90°
• Cell volume: 6449.3 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• 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: 0.1599
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.2012
• Weighted residual factors for all reflections included in the refinement: 0.2495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No