Information card for entry 4082357

Structure parameters

• Formula: C54 H72 Fe2 N4
• Calculated formula: C54 H72 Fe2 N4
• SMILES: [Fe]1234567[Fe]89%10%11%12([c]%13(N%14C=1N(C=C%14)c1c(cccc1C(C)C)C(C)C)[c]8([cH]9[cH]%10[cH]%11[c]%12%13C(C)C)C(C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)[c]12[c]3([cH]4[cH]5[cH]6[c]71C(C)C)C(C)C
• 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: 16.7323 ± 0.0014 Å
• b: 14.9184 ± 0.0011 Å
• c: 21.0208 ± 0.0018 Å
• α: 90°
• β: 110.969 ± 0.0011°
• γ: 90°
• Cell volume: 4899.7 ± 0.7 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• 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: 0.0376
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No