Information card for entry 4082360

Structure parameters

• Formula: C69 H100 Fe2 N8 O2
• Calculated formula: C69 H100 Fe2 N8 O2
• SMILES: [Fe]12([Fe]3(N1C14CC5CC(C4)CC(C1)C5)(N2C12CC4CC(C2)CC(C1)C4)N(N=NN3C12CC3CC(C2)CC(C1)C3)C12CC3CC(C2)CC(C1)C3)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.O1CCCC1.O1CCCC1
• Title of publication: Dinuclear Iron(0) Complexes of N-Heterocyclic Carbenes
• Authors of publication: Hashimoto, Takayoshi; Hoshino, Ryoko; Hatanaka, Tsubasa; Ohki, Yasuhiro; Tatsumi, Kazuyuki
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 4
• Pages of publication: 921
• a: 14.106 ± 0.002 Å
• b: 23.925 ± 0.004 Å
• c: 19.691 ± 0.003 Å
• α: 90°
• β: 110.488 ± 0.002°
• γ: 90°
• Cell volume: 6225.1 ± 1.7 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No