Information card for entry 7025050

Structure parameters

• Common name: Fe(tn-OEP)(4-CNpy)2
• Formula: C48 H48 Fe N12 O8
• Calculated formula: C48 H48 Fe N12 O8
• SMILES: [Fe]123(n4c5=C(N(=O)=O)c6[n]3c(=C(N(=O)=O)c3n2c(C(=c2[n]1c(C(=c4c(c5CC)CC)N(=O)=O)c(c2CC)CC)N(=O)=O)c(c3CC)CC)c(c6CC)CC)([n]1ccc(cc1)C#N)[n]1ccc(cc1)C#N
• Title of publication: Effects of axial pyridine coordination on a saddle-distorted porphyrin macrocycle: stabilization of hexa-coordinated high-spin Fe(III) and air-stable low-spin iron(II) porphyrinates.
• Authors of publication: Patra, Ranjan; Bhowmik, Susovan; Ghosh, Sudip Kumar; Rath, Sankar Prasad
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 25
• Pages of publication: 5795 - 5806
• a: 19.4563 ± 0.0017 Å
• b: 14.1225 ± 0.0012 Å
• c: 16.7267 ± 0.0014 Å
• α: 90°
• β: 93.694 ± 0.002°
• γ: 90°
• Cell volume: 4586.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.073
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No