Information card for entry 4306013

Structure parameters

• Common name: Fe(tn-OEP)Cl
• Formula: C36 H40 Cl Fe N8 O8
• Calculated formula: C36 H40 Cl Fe N8 O8
• SMILES: [Fe]123(Cl)[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
• Title of publication: Modulation of Metal Displacements in a Saddle Distorted Macrocycle: Synthesis, Structure, and Properties of High-Spin Fe(III) Porphyrins and Implications for the Hemoproteins
• Authors of publication: Ranjan Patra; Arvind Chaudhary; Sudip Kumar Ghosh; Sankar Prasad Rath
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 8324 - 8335
• a: 33.627 ± 0.003 Å
• b: 13.8423 ± 0.0011 Å
• c: 19.8719 ± 0.0016 Å
• α: 90°
• β: 126.139 ± 0.001°
• γ: 90°
• Cell volume: 7470.1 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No