Information card for entry 4070350

Structure parameters

• Formula: C15 H25 Br N Ni O P
• Calculated formula: C15 H25 Br N Ni O P
• SMILES: [Ni]12(Br)[P](Oc3c2c(ccc3)C[N]1(C)C)(C(C)C)C(C)C
• Title of publication: New POCN-Type Pincer Complexes of Nickel(II) and Nickel(III)
• Authors of publication: Spasyuk, Denis M.; Zargarian, Davit; van der Est, Art
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 22
• Pages of publication: 6531
• a: 9.3512 ± 0.0002 Å
• b: 9.4406 ± 0.0002 Å
• c: 10.7745 ± 0.0003 Å
• α: 67.668 ± 0.001°
• β: 78.819 ± 0.002°
• γ: 75.681 ± 0.001°
• Cell volume: 847.19 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No