Information card for entry 4084405

Structure parameters

• Formula: C34 H49 Br N Ni P Si
• Calculated formula: C34 H49 Br N Ni P Si
• SMILES: [Ni]1([P](=C(c2[n]1cccc2)c1ccccc1)C[Si](C)(C)C)(Br)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis and Structures of Nickel Complexes with a PN-Chelate Phosphaalkene Ligand
• Authors of publication: Takeuchi, Katsuhiko; Minami, Ataru; Nakajima, Yumiko; Ozawa, Fumiyuki
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5365
• a: 10.5075 ± 0.0012 Å
• b: 16.4116 ± 0.0019 Å
• c: 20.374 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3513.4 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No