Information card for entry 4080178

Structure parameters

• Formula: C51 H60 N3 O0 P2 Sc Si2
• Calculated formula: C51 H60 N3 P2 Sc Si2
• SMILES: [Sc]12([N](=P([N]2=P(N1c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)(C[Si](C)(C)C)C[Si](C)(C)C.c1(ccccc1)C
• Title of publication: Rare-Earth-Metal Complexes Bearing Phosphazene Ancillary Ligands: Structures and Catalysis toward Highly Trans-1,4-Selective (Co)Polymerizations of Conjugated Dienes
• Authors of publication: Rong, Weifeng; Liu, Dongtao; Zuo, Huiping; Pan, Yupeng; Jian, Zhongbao; Li, Shihui; Cui, Dongmei
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 5
• Pages of publication: 1166
• a: 14.5968 ± 0.0008 Å
• b: 14.8242 ± 0.0008 Å
• c: 22.9614 ± 0.0013 Å
• α: 90°
• β: 90.757 ± 0.001°
• γ: 90°
• Cell volume: 4968.1 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No