Information card for entry 7118082

Structure parameters

• Formula: C68.25 H76.5 Cl0.5 Fe I N4
• Calculated formula: C68 H76 Fe I N4
• SMILES: [Fe]123(I)[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4c(c5CC)CC)c1cc(cc(c1)C)C)c(c2CC)CC)c1cc(cc(c1)C)C)c(c3CC)CC)c1cc(cc(c1)C)C)c(c6CC)CC)c1cc(cc(c1)C)C
• Title of publication: Controlled generation of highly saddled (porphyrinato)iron(III) iodide, tri-iodide and one-electron oxidized complexes
• Authors of publication: Dipankar Sahoo; Sankar Prasad Rath
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 16790
• a: 19.736 ± 0.005 Å
• b: 24.456 ± 0.005 Å
• c: 31.304 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 15109 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1214
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.2383
• Weighted residual factors for all reflections included in the refinement: 0.2583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No