Information card for entry 4070132

Structure parameters

• Formula: C21 H33 Br Cl2 N2 O
• Calculated formula: C21 H33 Br Cl2 N2 O
• SMILES: Oc1c(n2c[n+](cc2)C(C)C)cc(cc1C(C)(C)C)C(C)(C)C.[Br-].C(Cl)Cl
• Title of publication: Synthesis, Structures, and Norbornene Polymerization Behavior of Bis(aryloxide-N-heterocyclic carbene) Palladium Complexes
• Authors of publication: Kong, Yong; Ren, Hongping; Xu, Shansheng; Song, Haibin; Liu, Binyuan; Wang, Baiquan
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 20
• Pages of publication: 5934
• a: 9.508 ± 0.0019 Å
• b: 10.304 ± 0.002 Å
• c: 13.847 ± 0.003 Å
• α: 69.28 ± 0.03°
• β: 78.09 ± 0.03°
• γ: 69.28 ± 0.03°
• Cell volume: 1181.7 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0418
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No