Information card for entry 4065935

Structure parameters

• Formula: C36 H41 Br2 Gd N4 O
• Calculated formula: C36 H41 Br2 Gd N4 O
• SMILES: c1cc2CN3C=CN(C3=[Gd]3(=C4N(Cc(c1)c23)C=CN4c1c(cc(cc1C)C)C)(Br)(Br)[O]1CCCC1)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: 12.6 ± 0.001 Å
• b: 13.6174 ± 0.0011 Å
• c: 15.9901 ± 0.0012 Å
• α: 95.759 ± 0.001°
• β: 108.814 ± 0.001°
• γ: 108.514 ± 0.001°
• Cell volume: 2398.9 ± 0.3 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: 0.0953
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.2592
• Weighted residual factors for all reflections included in the refinement: 0.2731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.294
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No