Information card for entry 7027769

Structure parameters

• Formula: C30 H46 Fe N4 O4
• Calculated formula: C30 H46 Fe N4 O4
• SMILES: [cH]12[cH]3[Fe]4567892([cH]1[c]4([c]35C(=O)NC(C)(C)C)C(=O)NC(C)(C)C)[c]1([c]6([cH]7[cH]8[cH]91)C(=O)NC(C)(C)C)C(=O)NC(C)(C)C
• Title of publication: Formation and structural properties of 1,1′,2,2′-tetra(tert-butylcarbamoyl)-ferrocene and -ruthenocene †
• Authors of publication: Klaß, Katrin; Fröhlich, Roland; Erker, Gerhard
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 24
• Pages of publication: 4457
• a: 6.793 ± 0.001 Å
• b: 10.902 ± 0.001 Å
• c: 11.208 ± 0.001 Å
• α: 92.05 ± 0.01°
• β: 99.78 ± 0.01°
• γ: 107.58 ± 0.01°
• Cell volume: 776.41 ± 0.16 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.0392
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No