Information card for entry 4313288

Structure parameters

• Formula: C56 H56 Fe N6 O4
• Calculated formula: C56 H56 Fe N6 O4
• SMILES: O=C(OC)[C@H](C(C)C)[NH2][Fe]123(n4c5=C(C6=[N]3C(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)CC6)c1ccccc1)[NH2][C@H](C(=O)OC)C(C)C
• 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: 11.5024 ± 0.0002 Å
• b: 18.4184 ± 0.0003 Å
• c: 23.658 ± 0.0006 Å
• α: 90°
• β: 102.898 ± 0.0006°
• γ: 90°
• Cell volume: 4885.63 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1288
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No