Information card for entry 4078524

Structure parameters

• Formula: C40 H40 Fe4 N2
• Calculated formula: C40 H40 Fe4 N2
• SMILES: [Fe]123456789([Fe]%10%11%12%13%14%15%16%17([Fe]%18%19%20%21%221([CH]13[Fe]3%23%24%252%10([CH]%11%181)([C]5%13=Nc1ccccc1)[c]1([cH]3[cH]%23[cH]%24[cH]%251)C)([C]4%12=Nc1ccccc1)[c]1([cH]%19[cH]%20[cH]%21[cH]%221)C)[c]1([cH]%14[cH]%15[cH]%16[cH]%171)C)[c]1([cH]6[cH]7[cH]8[cH]91)C
• Title of publication: Synthesis and Structure of Cubane-Type Tetrairon Clusters Possessing μ3-Isonitrile Ligands. Reductive Coupling of Two Isonitriles on Redox-Responsive Tetrairon Reaction Sites
• Authors of publication: Okazaki, Masaaki; Suto, Kosei; Kudo, Naotsugu; Takano, Masato; Ozawa, Fumiyuki
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 11
• Pages of publication: 4110
• a: 11.6939 ± 0.0005 Å
• b: 20.5307 ± 0.0009 Å
• c: 26.4471 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6349.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No