Information card for entry 4338321

Structure parameters

• Formula: C26 H66 Al2 Cl2 Fe2 N6
• Calculated formula: C26 H66 Al2 Cl2 Fe2 N6
• SMILES: C1C[N]2([Fe]3456([N]1(CC[N]3(CC2)C)C)[H][Al]1234([Fe]47([N]8(CC[N]7(CC[N]4(CC8)C)C)C)([H]1)([H]2)[H]3)([H]5)[H]6)C.[Al](CC(C)C)(Cl)(CC(C)C)Cl
• Title of publication: Aluminum-Stabilized Low-Spin Iron(II) Hydrido Complexes of 1,4,7-Trimethyl-1,4,7-triazacyclononane.
• Authors of publication: Oishi, Masataka; Endo, Togo; Oshima, Masato; Suzuki, Hiroharu
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 5100 - 5108
• a: 12.3874 ± 0.0007 Å
• b: 11.9798 ± 0.0007 Å
• c: 25.1828 ± 0.0015 Å
• α: 90°
• β: 92.973 ± 0.0017°
• γ: 90°
• Cell volume: 3732.1 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No