Information card for entry 4338322

Structure parameters

• Formula: C30 H76 Al2 Cl Fe2 N6 Na O8
• Calculated formula: C30 H70 Al2 Cl Fe2 N6 Na O8
• SMILES: [Fe]12([Al]345[Al]6([Fe]78[N]9(CC[N]7(CC[N]8(CC9)C)C)C)([O](CC[O]7C)[Na]789([O]56CC[O]9C)[O]3CC[O]8C)[O]4CCOC)[N]3(CC[N]1(CC[N]2(CC3)C)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: 15.5885 ± 0.0005 Å
• b: 17.504 ± 0.0005 Å
• c: 16.9997 ± 0.0005 Å
• α: 90°
• β: 97.035 ± 0.003°
• γ: 90°
• Cell volume: 4603.6 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.2477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No