Information card for entry 7035549

Structure parameters

• Common name: [Fe(MbenTpivPP)(1-MeIm)2](1-MeIm)
• Formula: C78 H79 Fe N14 O4
• Calculated formula: C78 H79 Fe N14 O4
• SMILES: [Fe]123(n4c5ccc4C(=c4[n]1c(C(=c1n3c(=C(c3[n]2c(=C5c2c(NC(=O)C(C)(C)C)cccc2)cc3)c2c(NC(=O)C(C)(C)C)cccc2)cc1)c1ccccc1NC(=O)c1ccccc1)cc4)c1ccccc1NC(=O)C(C)(C)C)([n]1cn(cc1)C)[n]1ccn(c1)C.n1(cc[nH+]c1)C
• Title of publication: Synthesis and characterization of a modified "picket fence" porphyrin complex - stronger π bonding interactions between Fe(ii) and axial ligands.
• Authors of publication: He, Baiyin; Schulz, Charles E.; Li, Jianfeng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 30
• Pages of publication: 13651 - 13661
• a: 22.6252 ± 0.0015 Å
• b: 15.1697 ± 0.0009 Å
• c: 20.6703 ± 0.0012 Å
• α: 90°
• β: 101.996 ± 0.002°
• γ: 90°
• Cell volume: 6939.5 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0841
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No