Information card for entry 4320037

Structure parameters

• Formula: C122 H104 F6 Fe2 N8 O6 P4 S2
• Calculated formula: C128.8 H104 F6 Fe2 N8 O5 P4 S2
• Title of publication: Electronic Structure of Low-Spin Ferric Chlorins: Characterization of Bis(dimethylphenylphosphine)(meso-tetraphenylchlorinato)iron(III) Triflate
• Authors of publication: Marwan Kobeissi; Loîc Toupet; Gérard Simonneaux
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 4494 - 4499
• a: 14.157 ± 0.0004 Å
• b: 14.186 ± 0.0006 Å
• c: 16.127 ± 0.0008 Å
• α: 75.202 ± 0.003°
• β: 77.913 ± 0.002°
• γ: 63.979 ± 0.002°
• Cell volume: 2796.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1186
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1878
• Weighted residual factors for all reflections included in the refinement: 0.2267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No