Information card for entry 4106394

Structure parameters

• Formula: C58 H86 Fe2 N4 Sc2 Si4
• Calculated formula: C58 H86 Fe2 N4 Sc2 Si4
• SMILES: [Sc]1234567([Fe]89%10%11%12%13%14%15([C]%166([CH]%11=[CH]%10[CH]9=[CH]8%16)N1[Si](C)(C)C(C)(C)C)[C]17([CH]%15=[CH]%14[CH]%13=[CH]%121)N2[Si](C)(C)C(C)(C)C)[CH]1=[CH]3[CH]4=[CH]5C2=C1C1[Sc]3456([Fe]789%10%11%12%13%14([C]%155([CH]7=[CH]8[CH]9=[CH]%10%15)N3[Si](C)(C)C(C)(C)C)[C]36([CH]%14=[CH]%13[CH]%12=[CH]%113)N4[Si](C)(C)C(C)(C)C)C2c2ccccc12
• 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: 26.691 ± 0.007 Å
• b: 16.168 ± 0.004 Å
• c: 32.429 ± 0.011 Å
• α: 90°
• β: 110.325 ± 0.002°
• γ: 90°
• Cell volume: 13123 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0649
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No