Information card for entry 7015738

Structure parameters

• Common name: [Fe(TiPrP)(2-MeBzIm)2]ClO4
• Chemical name: [(5,10,15,20-tetraisopropylporphyrinato)iron(III) (2-methylbenzimidazole)2]perchlorate
• Formula: C50 H54 Cl7 Fe N8 O4
• Calculated formula: C50 H54 Cl7 Fe N8 O4
• SMILES: [Fe]123(n4c5=C(c6ccc(=C(c7ccc(C(=c8ccc(C(=c4cc5)C(C)C)[n]38)C(C)C)n27)C(C)C)[n]16)C(C)C)([n]1c(C)[nH]c2c1cccc2)[n]1c([nH]c2c1cccc2)C.Cl(=O)(=O)(=O)[O-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Formation and characterization of a six-coordinate iron(III) complex with the most ruffled porphyrin ring.
• Authors of publication: Ikezaki, Akira; Nakamura, Mikio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 14
• Pages of publication: 3455 - 3458
• a: 43.2 ± 0.009 Å
• b: 11.7 ± 0.002 Å
• c: 10.682 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5399.1 ± 1.8 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1042
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No