Information card for entry 4085616

Structure parameters

• Formula: C89 H108 N6 O3 P4 S2 Si2 Zr2
• Calculated formula: C89 H108 N6 O3 P4 S2 Si2 Zr2
• SMILES: C12=P(c3ccccc3)(c3ccccc3)N([Si](C)(C)C)[Zr]342(OC(=[N]4C24CC5CC(C2)CC(C4)C5)N(C)C)O[Zr]24(C(=P(c5ccccc5)(c5ccccc5)N2[Si](C)(C)C)P(c2ccccc2)(c2ccccc2)=[S]3)(OC(=[N]4C23CC4CC(C2)CC(C3)C4)N(C)C)[S]=P1(c1ccccc1)c1ccccc1.c1(ccccc1)C
• Title of publication: Oxo-Bridged Bis(group 4 metal unsymmetric phosphonium-stabilized carbene) Complexes
• Authors of publication: Guo, Jia-Yi; Chan, Yuk-Chi; Li, Yongxin; Ganguly, Rakesh; So, Cheuk-Wai
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 7
• Pages of publication: 1238
• a: 12.7258 ± 0.0008 Å
• b: 12.761 ± 0.0009 Å
• c: 29.211 ± 0.002 Å
• α: 80.011 ± 0.004°
• β: 89.827 ± 0.004°
• γ: 67.807 ± 0.003°
• Cell volume: 4315.5 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No