Information card for entry 1550482

Structure parameters

• Common name: FeIIITpivPP1-PhyIm2-Triflate
• Chemical name: Bis(1-phenylimidazole)[5,10,15,20-tetrakis(2-pivalamidophenyl)porphinato]iron(III) trifluoromethanesulfonate chlorobenzene disolvate
• Formula: C95 H90 Cl2 F3 Fe N12 O7 S
• Calculated formula: C95 H90 Cl2 F3 Fe N12 O7 S
• SMILES: [Fe]123([n]4c5=C(c6c(NC(=O)C(C)(C)C)cccc6)c6n3c(cc6)C(=c3[n]2c(cc3)C(=c2n1c(=C(c1c(NC(=O)C(C)(C)C)cccc1)c4cc5)cc2)c1c(NC(=O)C(C)(C)C)cccc1)c1c(NC(=O)C(C)(C)C)cccc1)([n]1cn(cc1)c1ccccc1)[n]1cn(c2ccccc2)cc1.Clc1ccccc1.Clc1ccccc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Bis(1-phenylimidazole)[5,10,15,20-tetrakis(2-pivalamidophenyl)porphinato]iron(III) trifluoromethanesulfonate chlorobenzene disolvate
• Authors of publication: Li, Jianfeng; Oliver, Allen G.; Scheidt, W. Robert
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 1
• Pages of publication: x190015
• a: 12.2257 ± 0.0004 Å
• b: 19.3422 ± 0.0008 Å
• c: 19.5199 ± 0.0008 Å
• α: 88.061 ± 0.002°
• β: 72.058 ± 0.002°
• γ: 77.104 ± 0.002°
• Cell volume: 4277.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes