Information card for entry 4106392

Structure parameters

• Formula: C30 H54 Fe I N2 O2 Sc Si2
• Calculated formula: C30 H54 Fe I N2 O2 Sc Si2
• SMILES: [c]123[cH]4[Fe]56789%102([cH]2[c]5([cH]6[cH]7[cH]92)N([Sc](I)(N1[Si](C)(C)C(C)(C)C)([O]1CCCC1)[O]1CCCC1)[Si](C)(C)C(C)(C)C)[cH]4[cH]%10[cH]38
• Title of publication: Scandium Arene Inverted-Sandwich Complexes Supported by a Ferrocene Diamide Ligand
• Authors of publication: Wenliang Huang; Saeed I. Khan; Paula L. Diaconescu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 10410 - 10413
• a: 15.8123 ± 0.0017 Å
• b: 10.6953 ± 0.0012 Å
• c: 20.997 ± 0.002 Å
• α: 90°
• β: 104.481 ± 0.001°
• γ: 90°
• Cell volume: 3438.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0316
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No