Information card for entry 7107376

Structure parameters

• Formula: C69 H108 Fe2 N4 O2 Si4 Y2
• Calculated formula: C69 H108 Fe2 N4 O2 Si4 Y2
• SMILES: [Y]1234(N([Si](C)(C)C(C)(C)C)[c]56[cH]7[Fe]89%10%11%12%135([cH]6[cH]8[cH]79)[c]5([cH]%13[cH]%12[cH]%11[cH]%105)N1[Si](C)(C)C(C)(C)C)([O]1CCCC1)[CH]1=[CH]2[CH]3=[CH]4C2=C1[CH]1[Y]345(N([Si](C)(C)C(C)(C)C)[c]67[cH]8[Fe]9%10%11%12%13%146([cH]8[cH]9[cH]7%10)[c]6([cH]%11[cH]%12[cH]%13[cH]%146)N3[Si](C)(C)C(C)(C)C)([O]3CCCC3)[CH]2=[CH]4[CH]=15.c1(ccccc1)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: 22.149 ± 0.005 Å
• b: 11.297 ± 0.002 Å
• c: 28.352 ± 0.006 Å
• α: 90°
• β: 94.925 ± 0.002°
• γ: 90°
• Cell volume: 7068 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No