Information card for entry 7034301

Structure parameters

• Formula: C26 H36 Ni O2 P2
• Calculated formula: C26 H36 Ni O2 P2
• SMILES: [Ni]12([P](Oc3c2c(O[P]1(C(C)C)C(C)C)ccc3)(C(C)C)C(C)C)C#Cc1ccccc1
• Title of publication: Reactions of phenylacetylene with nickel POCOP-pincer hydride complexes resulting in different outcomes from their palladium analogues.
• Authors of publication: Wilson, Gleason L. O.; Abraha, Medhanei; Krause, Jeanette A.; Guan, Hairong
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 27
• Pages of publication: 12128 - 12136
• a: 18.9605 ± 0.0012 Å
• b: 14.8022 ± 0.0009 Å
• c: 9.4584 ± 0.0006 Å
• α: 90°
• β: 95.672 ± 0.003°
• γ: 90°
• Cell volume: 2641.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0924
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No