Information card for entry 7107379

Structure parameters

• Formula: C78 H138 Fe3 N6 O3 P7 Si6 Y3
• Calculated formula: C78 H138 Fe3 N6 O3 P7 Si6 Y3
• SMILES: [Y]12([P]34[Y]5([P]67[Y]8([P]1(P1P6P31)P47)(N([Si](C)(C)C(C)(C)C)[c]13[cH]4[Fe]679%10%11%121([cH]3[cH]6[cH]47)[c]1([cH]9[cH]%10[cH]%11[cH]%121)N8[Si](C)(C)C(C)(C)C)[O]1CCCC1)(N([Si](C)(C)C(C)(C)C)[c]13[cH]4[Fe]6789%10%111([cH]4[cH]6[cH]37)[c]1([cH]8[cH]9[cH]%10[cH]%111)N5[Si](C)(C)C(C)(C)C)[O]1CCCC1)(N([Si](C)(C(C)(C)C)C)[c]13[Fe]456789%10([cH]1[cH]4[cH]5[cH]36)[c]1([cH]%10[cH]9[cH]8[cH]71)N2[Si](C)(C)C(C)(C)C)[O]1CCCC1
• 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: 46.711 ± 0.011 Å
• b: 21.615 ± 0.005 Å
• c: 23.922 ± 0.006 Å
• α: 90°
• β: 104.938 ± 0.002°
• γ: 90°
• Cell volume: 23337 ± 10 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: 0.1365
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.2415
• Weighted residual factors for all reflections included in the refinement: 0.2697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No