Information card for entry 7025049

Structure parameters

• Common name: Fe(tn-OEP)(pyridine)2
• Formula: C46 H50 Fe N10 O8
• Calculated formula: C46 H50 Fe N10 O8
• SMILES: [Fe]123([n]4c5=C(N(=O)=O)c6n3c(C(=c3[n]2c(C(=c2n1c(=C(N(=O)=O)c4c(c5CC)CC)c(c2CC)CC)N(=O)=O)c(c3CC)CC)N(=O)=O)c(c6CC)CC)([n]1ccccc1)[n]1ccccc1
• 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: 13.4183 ± 0.0011 Å
• b: 25.469 ± 0.002 Å
• c: 26.501 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9056.7 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No