Information card for entry 4331090

Structure parameters

• Formula: C32 H33 F6 Mn N7 O12 S2
• Calculated formula: C32 H33 F6 Mn N7 O12 S2
• SMILES: [Mn]123456[N](CC[N]1=Cc1[n]2cc(cc1)C(=O)OC)(CC[N]3=Cc1[n]4cc(cc1)C(=O)OC)CC[N]5=Cc1[n]6cc(cc1)C(=O)OC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Structural and Electronic Comparison of 1st Row Transition Metal Complexes of a Tripodal Iminopyridine Ligand
• Authors of publication: Ashley M. McDaniel; Anthony K. Rappé; Matthew P. Shores
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12493 - 12502
• a: 12.5586 ± 0.0011 Å
• b: 12.6047 ± 0.0011 Å
• c: 12.8933 ± 0.0011 Å
• α: 93.705 ± 0.005°
• β: 94.262 ± 0.005°
• γ: 103.718 ± 0.005°
• Cell volume: 1970.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No