Information card for entry 4112330

Structure parameters

• Formula: C101 H82 Fe2 N O8 P
• Calculated formula: C101 H82 Fe2 N O8 P
• SMILES: [Fe]123([O]=C(O1)c1c(cccc1c1ccc(cc1)C)c1ccc(cc1)C)[O]=C(O[Fe]1([O]=C(O2)c2c(cccc2c2ccc(cc2)C)c2ccc(cc2)C)([O]=C(O3)c2c(cccc2c2ccc(cc2)C)c2ccc(cc2)C)[n]2ccccc2[P]1(c1ccccc1)c1ccccc1)c1c(cccc1c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Oxidation of Sulfide, Phosphine, and Benzyl Substrates Tethered to N-Donor Pyridine Ligands in Carboxylate-Bridged Diiron(II) Complexes
• Authors of publication: Emily C. Carson; Stephen J. Lippard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 3412 - 3413
• a: 12.81 ± 0.002 Å
• b: 15.785 ± 0.003 Å
• c: 21.78 ± 0.004 Å
• α: 96.15 ± 0.005°
• β: 90.847 ± 0.006°
• γ: 112.399 ± 0.003°
• Cell volume: 4040.9 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No