Information card for entry 4321687

Structure parameters

• Common name: L2Fe(TMEDA)0.5(toluene)
• Formula: C59.5 H70 Fe N2 O4
• Calculated formula: C56 H66 Fe N2 O4
• SMILES: [Fe]123([O]=C(O1)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(OC(=[O]2)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[N](C)(C)CC[N]3(C)C
• 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: 13.2057 ± 0.0001 Å
• b: 14.4476 ± 0.0002 Å
• c: 15.6376 ± 0.0001 Å
• α: 93.51°
• β: 99.043 ± 0.001°
• γ: 115.036 ± 0.001°
• Cell volume: 2642.24 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No