Information card for entry 7041176

Structure parameters

• Formula: C22 H37 Br2 Co N4 P
• Calculated formula: C22 H37 Br2 Co N4 P
• SMILES: Br[Co]12(Br)[P](Nc3[n]1c(n1[n]2c(cc1C(C)C)C(C)C)ccc3)(C(C)(C)C)C(C)(C)C
• Title of publication: Regio- and stereo-selective polymerization of 1,3-butadiene catalyzed by phosphorus-nitrogen PN(3)-pincer cobalt(ii) complexes.
• Authors of publication: Gong, Dirong; Zhang, Xuequan; Huang, Kuo-Wei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 48
• Pages of publication: 19399 - 19407
• a: 11.5226 ± 0.0007 Å
• b: 12.051 ± 0.0006 Å
• c: 19.2018 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2666.3 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No