Information card for entry 7107377

Structure parameters

• Formula: C66 H114 Fe3 N6 P7 Sc3 Si6
• Calculated formula: C66 H114 Fe3 N6 P7 Sc3 Si6
• SMILES: [Sc]12([P]34[Sc]5([P]67[Sc]8([P]1(P36)P1P7P41)N([Si](C)(C)C(C)(C)C)[c]13[cH]4[Fe]679%10%11%121([cH]4[cH]6[cH]37)[c]1(N8[Si](C(C)(C)C)(C)C)[cH]9[cH]%10[cH]%11[cH]%121)N([Si](C)(C)C(C)(C)C)[c]13[cH]4[Fe]6789%10%111([cH]3[cH]6[cH]47)[c]1([cH]%11[cH]%10[cH]9[cH]81)N5[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[c]13[cH]4[Fe]56789%101([cH]4[cH]5[cH]36)[c]1([cH]%10[cH]9[cH]8[cH]71)N2[Si](C)(C)C(C)(C)C
• Title of publication: P4 activation by group 3 metal arene complexes
• Authors of publication: Wenliang Huang; Paula L. Diaconescu
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 2216
• a: 15.3797 ± 0.0015 Å
• b: 15.4112 ± 0.0015 Å
• c: 24.293 ± 0.002 Å
• α: 101.293 ± 0.001°
• β: 93.402 ± 0.001°
• γ: 118.66 ± 0.001°
• Cell volume: 4875.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.1659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No