Information card for entry 4086061

Structure parameters

• Formula: C26 H31 Cl Ni O2 P2
• Calculated formula: C26 H31 Cl Ni O2 P2
• SMILES: [Ni]12(Cl)[P@](Oc3c2c(O[P@]1(C(C)(C)C)c1ccccc1)ccc3)(c1ccccc1)C(C)(C)C.[Ni]12(Cl)[P@@](Oc3c2c(O[P@@]1(C(C)(C)C)c1ccccc1)ccc3)(c1ccccc1)C(C)(C)C
• Title of publication: Configurational Stability and Stereochemistry of P-Stereogenic Nickel POCOP-Pincer Complexes
• Authors of publication: Adhikary, Anubendu; Krause, Jeanette A.; Guan, Hairong
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 14
• Pages of publication: 3603
• a: 13.6793 ± 0.0002 Å
• b: 19.1488 ± 0.0003 Å
• c: 19.1655 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5020.25 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No