Information card for entry 4070352

Structure parameters

• Formula: C17 H27 Br2 N Ni O2 P
• Calculated formula: C17 H27 Br2 N Ni O2 P
• SMILES: [Ni]12(Br)(Br)[P](Oc3c2c(ccc3)C[N]21CCOCC2)(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: 21.13 ± 0.0016 Å
• b: 9.8048 ± 0.0008 Å
• c: 9.3608 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1939.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No