Information card for entry 4308117

Structure parameters

• Formula: C38 H70 Fe7 N5 O28
• Calculated formula: C38 H70 Fe7 N5 O28
• SMILES: [Fe]1234([O]5[Fe]678([O]=C(O2)C)OC(=[O][Fe]25([O]5[Fe]9%10%11%12([O]7[Fe]7%13([O]=C(O6)C)([O]%12CC[N]7(CC[N]%13(C)C)C)OC(=[O]9)C)[O]=C(O[Fe]679([O]%10[Fe]5([O]=C(O2)C)(OC(=[O]%11)C)([O]=C(O7)C)OC(=[O]6)C)[O]=C(O9)C)C)[O]=C(O1)C)C)[O]8CC[N]4(CC[N]3(C)C)C.N#CC
• Title of publication: Diversity of New Structural Types in Polynuclear Iron Chemistry with a Tridentate N,N,O Ligand
• Authors of publication: Rashmi Bagai; Saiti Datta; Amalia Betancur-Rodriguez; Khalil A. Abboud; Stephen Hill; George Christou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 4535 - 4547
• a: 12.4586 ± 0.0008 Å
• b: 13.5495 ± 0.0009 Å
• c: 18.69 ± 0.012 Å
• α: 70.636 ± 0.002°
• β: 79.731 ± 0.002°
• γ: 73.099 ± 0.002°
• Cell volume: 2836.2 ± 1.8 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: 0.0463
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No