Information card for entry 4063781

Structure parameters

• Formula: C77 H90 N3 O2 P2 Y
• Calculated formula: C77 H90 N3 O2 P2 Y
• SMILES: c12c3cc(cc1c1cc(cc4c1n2[Y]12(Cc5ccccc5[N]1(C)C)(Cc1ccccc1[N]2(C)C)([P]4(c1ccccc1)c1ccccc1)[P]3(c1ccccc1)c1ccccc1)C(C)(C)C)C(C)(C)C.Cc1ccccc1.C1CCCO1.C1COCC1
• Title of publication: Highly Cis-1,4-Selective Living Polymerization of 1,3-Conjugated Dienes and Copolymerization with ε-Caprolactone by Bis(phosphino)carbazolide Rare-Earth-Metal Complexes
• Authors of publication: Wang, Lingfang; Cui, Dongmei; Hou, Zhaomin; Li, Wei; Li, Yang
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 4
• Pages of publication: 760
• a: 24.3451 ± 0.0008 Å
• b: 15.1152 ± 0.0005 Å
• c: 19.3179 ± 0.0006 Å
• α: 90°
• β: 97.289 ± 0.001°
• γ: 90°
• Cell volume: 7051.2 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.0815
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No