Information card for entry 7045645

Structure parameters

• Formula: C58 H47 Cl Ni O0.5 P4
• Calculated formula: C53 H47 Cl Ni O0.5 P4
• SMILES: [Ni]12(C(=P(c3ccccc3)(C[P]1(c1ccccc1)c1ccccc1)c1ccccc1)P(c1ccccc1)(=C[P]2(c1ccccc1)c1ccccc1)c1ccccc1)Cl.O1CCCC1
• 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: 22.142 ± 0.004 Å
• b: 19.799 ± 0.004 Å
• c: 23.579 ± 0.005 Å
• α: 90°
• β: 111.75 ± 0.03°
• γ: 90°
• Cell volume: 9601 ± 4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0687
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No