Information card for entry 4331091

Structure parameters

• Formula: C32 H33 F6 Fe N7 O12 S2
• Calculated formula: C32 H33 F6 Fe N7 O12 S2
• SMILES: [Fe]12345[N](CCN(CC[N]2=Cc2[n]3cc(cc2)C(=O)OC)CC[N]4=Cc2[n]5cc(cc2)C(=O)OC)=Cc2[n]1cc(cc2)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: 15.6283 ± 0.0013 Å
• b: 19.4132 ± 0.0016 Å
• c: 14.4401 ± 0.0013 Å
• α: 90°
• β: 115.895 ± 0.004°
• γ: 90°
• Cell volume: 3941.2 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No