Information card for entry 7045648

Structure parameters

• Formula: C51 H45 B2 Cl F8 Ni P4
• Calculated formula: C51 H45 B2 Cl F8 Ni P4
• SMILES: [Ni]12([P](c3ccccc3)(c3ccccc3)C[P+](c3ccccc3)(c3ccccc3)C2[P+](c2ccccc2)(C[P]1(c1ccccc1)c1ccccc1)c1ccccc1)Cl.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Carbodiphosphorane-based nickel pincer complexes and their (de)protonated analogues: dimerisation, ligand tautomers and proton affinities.
• Authors of publication: Maser, Leon; Herritsch, Jan; Langer, Robert
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 31
• Pages of publication: 10544 - 10552
• a: 12.2896 ± 0.0006 Å
• b: 18.9342 ± 0.001 Å
• c: 20.4715 ± 0.0011 Å
• α: 90°
• β: 97.295 ± 0.002°
• γ: 90°
• Cell volume: 4725 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.0571
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No