Information card for entry 4065934

Structure parameters

• Formula: C36 H41 Br2 N4 Nd O
• Calculated formula: C36 H41 Br2 N4 Nd O
• SMILES: c1cc2CN3C=CN(C3=[Nd]3(=C4N(Cc(c1)c23)C=CN4c1c(cc(cc1C)C)C)([O]1CCCC1)(Br)Br)c1c(cc(cc1C)C)C
• 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: 12.722 ± 0.0016 Å
• b: 13.6542 ± 0.0017 Å
• c: 16.093 ± 0.002 Å
• α: 96.288 ± 0.002°
• β: 108.438 ± 0.002°
• γ: 108.449 ± 0.002°
• Cell volume: 2446.5 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.133
• Residual factor for significantly intense reflections: 0.0939
• Weighted residual factors for significantly intense reflections: 0.3044
• Weighted residual factors for all reflections included in the refinement: 0.3339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No