Information card for entry 4338323

Structure parameters

• Formula: C41 H74 Al Fe N3 O3
• Calculated formula: C41 H74 Al Fe N3 O3
• SMILES: [FeH3]12([Al](Oc3c(cccc3C(C)(C)C)C(C)(C)C)Oc3c(cccc3C(C)(C)C)C(C)(C)C)[N]3(CC[N]1(CC[N]2(CC3)C)C)C.O1CCCC1
• 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: 10.1258 ± 0.0002 Å
• b: 16.6997 ± 0.0004 Å
• c: 24.9425 ± 0.0006 Å
• α: 90°
• β: 90.111 ± 0.0008°
• γ: 90°
• Cell volume: 4217.71 ± 0.17 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No