Information card for entry 4106393

Structure parameters

• Formula: C68 H100 Fe2 N4 Sc2 Si4
• Calculated formula: C68 H100 Fe2 N4 Sc2 Si4
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([cH]2[cH]7[cH]8[cH]93)N([Sc]234(N1[Si](C)(C)C(C)(C)C)[cH]1[cH]2[cH]3[cH]4c2c1[cH]1[cH]3[cH]4[cH]2[Sc]2134N([c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]1[cH]7[cH]8[cH]93)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C.c1(ccccc1)C.c1(ccccc1)C
• 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: 10.011 ± 0.002 Å
• b: 11.76 ± 0.002 Å
• c: 15.043 ± 0.003 Å
• α: 86.243 ± 0.002°
• β: 83.769 ± 0.002°
• γ: 73.395 ± 0.002°
• Cell volume: 1686 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1105
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.2043
• Weighted residual factors for all reflections included in the refinement: 0.2266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No