Information card for entry 7016408

Structure parameters

• Formula: C31 H23 N Ni O2 P2
• Calculated formula: C31 H23 N Ni O2 P2
• SMILES: [Ni]12([P](Oc3c2c(O[P]1(c1ccccc1)c1ccccc1)ccc3)(c1ccccc1)c1ccccc1)C#N
• Title of publication: The impact of P-substituents on the structures, spectroscopic properties, and reactivities of POCOP-type pincer complexes of nickel(ii).
• Authors of publication: Salah, Abderrahmen B.; Zargarian, Davit
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 35
• Pages of publication: 8977 - 8985
• a: 28.9769 ± 0.0004 Å
• b: 10.4287 ± 0.0002 Å
• c: 17.1986 ± 0.0003 Å
• α: 90°
• β: 90.305 ± 0.001°
• γ: 90°
• Cell volume: 5197.2 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No