Information card for entry 4308116

Structure parameters

• Formula: C99 H101 Fe7 N8 O28
• Calculated formula: C99 H101 Fe7 N8 O28
• SMILES: C1(c2ccccc2)=[O][Fe]2345[N](C)(CC[N]2(C)C)CC[O]3[Fe]2367[O]=C(O[Fe]89%10([O]7[Fe]7%11%12([O]6[Fe]6([O]=C(O2)c2ccccc2)(OC(=[O]3)c2ccccc2)([O]=C(c2ccccc2)O6)[O]=C(c2ccccc2)O7)[O]2[Fe]3([O]8CC[N]9(C)CC[N]%10(C)C)([O]=C(O4)c4ccccc4)([O]=C(O[Fe]42([O]=C(O3)c2ccccc2)([O]=C(c2ccccc2)O4)OC(c2ccccc2)=[O]%11)c2ccccc2)[O]5%12)O1)c1ccccc1.N#CC.N#CC.N#CC.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: 18.6028 ± 0.0014 Å
• b: 26.8523 ± 0.0014 Å
• c: 20.8083 ± 0.0013 Å
• α: 90°
• β: 103.879 ± 0.002°
• γ: 90°
• Cell volume: 10090.9 ± 1.1 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: 0.0704
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No