Information card for entry 4313289

Structure parameters

• Formula: C58 H56 Cl2 F3 Fe N6 O7 S
• Calculated formula: C58 H58 Cl2 F3 Fe N6 O7 S1.2
• Title of publication: Electronic Structure of Iron Chlorins: Characterization of Bis(l-valine methyl ester)(meso-tetraphenylchlorin)iron(III)triflate and Bis(l-valine methyl ester)(meso-tetraphenylchlorin)iron(II)
• Authors of publication: Gérard Simonneaux; Marwan Kobeissi; Loîc Toupet
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 1644 - 1651
• a: 11.076 ± 0.0004 Å
• b: 11.388 ± 0.0004 Å
• c: 12.713 ± 0.0007 Å
• α: 105.19 ± 0.002°
• β: 96.51 ± 0.002°
• γ: 113.19 ± 0.002°
• Cell volume: 1379.44 ± 0.11 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: 0.0719
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No