Information card for entry 4084402

Structure parameters

• Formula: C61.84 H76.61 Br2 N2 Ni2 O0.46 P2
• Calculated formula: C61.844 H76.61 Br2 N2 Ni2 O0.461 P2
• SMILES: [Br]1[Ni]2([n]3ccccc3C(c3ccccc3)=[P]2c2c(cc(cc2C(C)(C)C)C(C)(C)C)C(C)(C)C)[Br][Ni]21[n]1ccccc1C(=[P]2c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)c1ccccc1.O(CC)CC
• 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: 17.421 ± 0.003 Å
• b: 21.212 ± 0.004 Å
• c: 34.351 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12694 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1349
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.1868
• Weighted residual factors for all reflections included in the refinement: 0.2166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No