Information card for entry 4321688

Structure parameters

• Common name: L2Fe(2,5Lut)2
• Formula: C64 H68 Fe N2 O4
• Calculated formula: C64 H68 Fe N2 O4
• SMILES: C1(c2c(c3c(cc(cc3C)C)C)cccc2c2c(cc(C)cc2C)C)=[O][Fe]2([n]3c(ccc(c3)C)C)(O1)([n]1c(ccc(c1)C)C)[O]=C(c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)O2
• Title of publication: N-Donor Effects on Carboxylate Binding in Mononuclear Iron(II) Complexes of a Sterically Hindered Benzoate Ligand
• Authors of publication: John R. Hagadorn; Lawrence Que,; William B. Tolman
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 6086 - 6090
• a: 21.3773 ± 0.0002 Å
• b: 10.8573 ± 0.0002 Å
• c: 25.6947 ± 0.0003 Å
• α: 90°
• β: 114.143 ± 0.001°
• γ: 90°
• Cell volume: 5442.07 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for all reflections: 0.1158
• Weighted residual factors for significantly intense reflections: 0.106
• Goodness-of-fit parameter for all reflections: 1.133
• Goodness-of-fit parameter for significantly intense reflections: 1.193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No