Information card for entry 4344073

Structure parameters

• Formula: C74 H90 B Fe N4 O2
• Calculated formula: C74 H90 B Fe N4 O2
• SMILES: [Fe]([O]1CCCC1)(=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.O(CC)CC
• Title of publication: Linear and T-Shaped Iron(I) Complexes Supported by N-Heterocyclic Carbene Ligands: Synthesis and Structure Characterization.
• Authors of publication: Ouyang, Zhenwu; Du, Jingzhen; Wang, Lei; Kneebone, Jared L.; Neidig, Michael L.; Deng, Liang
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 17
• Pages of publication: 8808 - 8816
• a: 13.0956 ± 0.0015 Å
• b: 18.1551 ± 0.0019 Å
• c: 13.6087 ± 0.0015 Å
• α: 90°
• β: 91.873 ± 0.002°
• γ: 90°
• Cell volume: 3233.8 ± 0.6 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1497
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No