Information card for entry 7041173

Structure parameters

• Formula: C16 H25 Cl2 Co N4 P
• Calculated formula: C16 H25 Cl2 Co N4 P
• SMILES: [Co]12(Cl)(Cl)[P](Nc3[n]1c(n1[n]2ccc1)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: 12.4579 ± 0.0004 Å
• b: 12.4065 ± 0.0005 Å
• c: 14.3704 ± 0.0006 Å
• α: 90°
• β: 111.364 ± 0.004°
• γ: 90°
• Cell volume: 2068.45 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No