Information card for entry 7120927

Structure parameters

• Formula: C27 H45 Ni P
• Calculated formula: C27 H45 Ni P
• SMILES: [Ni]12345([P](C6CCCCC6)(C6CCCCC6)C6CCCCC6)[c]6([cH]5[c]4([cH]3[c]2([cH]16)C)C)C
• Title of publication: Versatile (η6-arene)Ni(PCy3) nickel monophosphine precursors
• Authors of publication: Zhu, Sha; Shoshani, Manar M.; Johnson, Samuel A.
• Journal of publication: Chemical Communications
• Year of publication: 2017
• a: 12.7379 ± 0.0014 Å
• b: 9.365 ± 0.0011 Å
• c: 21.99 ± 0.003 Å
• α: 90°
• β: 104.542 ± 0.002°
• γ: 90°
• Cell volume: 2539.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No