Information card for entry 4065933

Structure parameters

• Formula: C48 H51 Br2 Cl2 N4 O Y
• Calculated formula: C48 H51 Br2 Cl2 N4 O Y
• SMILES: c1cc2CN3C=CN(C3=[Y]3(=C4N(Cc(c1)c23)C=CN4c1c(cc(cc1C)C)C)([O]1CCCC1)(Br)Br)c1c(cc(cc1C)C)C.c1c(cccc1)Cl.c1ccccc1Cl
• Title of publication: CCC-Pincer Bis(carbene) Lanthanide Dibromides. Catalysis on Highlycis-1,4-Selective Polymerization of Isoprene and Active Species
• Authors of publication: Lv, Kui; Cui, Dongmei
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 13
• Pages of publication: 2987
• a: 28.9383 ± 0.0012 Å
• b: 13.7561 ± 0.0006 Å
• c: 12.8059 ± 0.0005 Å
• α: 90°
• β: 112.734 ± 0.001°
• γ: 90°
• Cell volume: 4701.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0549
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No