Information card for entry 7054731

Structure parameters

• Formula: C18 H31 Cl Ni O3 P2
• Calculated formula: C18 H31 Cl Ni O3 P2
• SMILES: [Ni]12(Cl)[P](Oc3c2c(O[P]1(C(C)C)C(C)C)cc(O)c3)(C(C)C)C(C)C
• Title of publication: Single step, high yield synthesis of para-hydroxy functionalized POCOP ligands and their Ni(ii) pincer derivatives
• Authors of publication: García-Eleno, Marco A.; Padilla-Mata, Esteban; Estudiante-Negrete, Fabiola; Pichal-Cerda, Francisco; Hernández-Ortega, Simón; Toscano, Rubén A.; Morales-Morales, David
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 5
• Pages of publication: 3361
• a: 12.2454 ± 0.0014 Å
• b: 14.3018 ± 0.0016 Å
• c: 14.9082 ± 0.0017 Å
• α: 71.876 ± 0.002°
• β: 69.05 ± 0.003°
• γ: 71.933 ± 0.003°
• Cell volume: 2258.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No