Information card for entry 4327210

Structure parameters

• Common name: Fe2(mu-NtBu)2Cl2(tBuNH2)2.(1/3)(C5H12)
• Formula: C17.67 H44 Cl2 Fe2 N4
• Calculated formula: C16 H40 Cl2 Fe2 N4
• SMILES: [Fe]12([Fe](Cl)(N1C(C)(C)C)(N2C(C)(C)C)[NH2]C(C)(C)C)(Cl)[NH2]C(C)(C)C
• Title of publication: Synthesis and Elaboration of the Dinuclear Iron-Imide Cluster Core [Fe2(μ-NR)2]2+
• Authors of publication: Jeremiah S. Duncan; Michael J. Zdilla; Sonny C. Lee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 1071 - 1080
• a: 19.0192 ± 0.0004 Å
• b: 19.0192 ± 0.0004 Å
• c: 12.8131 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4013.93 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for all reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.0726
• Goodness-of-fit parameter for all reflections: 1.03
• Goodness-of-fit parameter for significantly intense reflections: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No