Information card for entry 4326339

Structure parameters

• Common name: jonsk06
• Chemical name: (tBuNC)3NiPONOPNi(CNtBu)3
• Formula: C51 H93 N7 Ni2 O2 P2
• Calculated formula: C51 H93 N7 Ni2 O2 P2
• SMILES: C(#[N]C(C)(C)C)[Ni](C#[N]C(C)(C)C)([P](Oc1nc(O[P](C(C)(C)C)(C(C)(C)C)[Ni](C#[N]C(C)(C)C)(C#[N]C(C)(C)C)C#[N]C(C)(C)C)ccc1)(C(C)(C)C)C(C)(C)C)C#[N]C(C)(C)C
• Title of publication: Synthesis and Reactivity of New Ni, Pd, and Pt 2,6-Bis(di-tert-butylphosphinito)pyridine Pincer Complexes
• Authors of publication: Sabuj Kundu; William W. Brennessel; William D. Jones
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 9443 - 9453
• a: 12.2481 ± 0.001 Å
• b: 11.949 ± 0.001 Å
• c: 20.7932 ± 0.0017 Å
• α: 90°
• β: 100.013 ± 0.002°
• γ: 90°
• Cell volume: 2996.8 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1113
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No