Information card for entry 7702821

Structure parameters

• Formula: C53 H42 F3 Fe N8 O3 S
• Calculated formula: C60 H42 F3 Fe N8 O4 S
• Title of publication: Electronic structure of low-spin ferric chlorins: characterization of bis(1-methylimidazole)(meso-tetraphenylchlorinato)iron(iii) triflate
• Authors of publication: Simonneaux, G??rard; Kobeissi, Marwan; Toupet, Lo??c
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 21
• Pages of publication: 4011
• a: 9.173 ± 0.0003 Å
• b: 10.6674 ± 0.0004 Å
• c: 13.3392 ± 0.0005 Å
• α: 80.497 ± 0.002°
• β: 79.141 ± 0.002°
• γ: 75.696 ± 0.002°
• Cell volume: 1232.48 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1884
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No