Information card for entry 4327211

Structure parameters

• Common name: Fe2(mu-NtBu)2Cl2(DMAP)2.2PhMe
• Formula: C36 H54 Cl2 Fe2 N6
• Calculated formula: C36 H54 Cl2 Fe2 N6
• SMILES: c1cc(cc[n]1[Fe]12(Cl)N(C(C)(C)C)[Fe]2(N1C(C)(C)C)([n]1ccc(cc1)N(C)C)Cl)N(C)C.Cc1ccccc1.Cc1ccccc1
• 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: 9.5058 ± 0.0009 Å
• b: 10.6657 ± 0.0006 Å
• c: 11.7335 ± 0.0011 Å
• α: 70.684 ± 0.005°
• β: 68.911 ± 0.004°
• γ: 65.967 ± 0.005°
• Cell volume: 989.74 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.1433
• Weighted residual factors for significantly intense reflections: 0.1308
• Goodness-of-fit parameter for all reflections: 1.097
• Goodness-of-fit parameter for significantly intense reflections: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No