Information card for entry 7060618

Structure parameters

• Formula: C30 H47 Cl N2 Ni O3 P2
• Calculated formula: C30 H47 Cl N2 Ni O3 P2
• SMILES: [Ni]12(Cl)[P](Oc3c2c(O[P]1(C(C)(C)C)C(C)(C)C)c(cc3)c1nc2ccccc2[nH]1)(C(C)(C)C)C(C)(C)C.OC
• Title of publication: Novel meta-benzothiazole and benzimidazole functionalised POCOP-Ni(ii) pincer complexes as efficient catalysts in the production of diarylketones
• Authors of publication: Castillo-García, Antonio A.; González-Sebastián, Lucero; Lomas-Romero, Leticia; Hernandez-Ortega, Simon; Toscano, Ruben A.; Morales-Morales, David
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 23
• Pages of publication: 10204 - 10216
• a: 7.9426 ± 0.0002 Å
• b: 12.3331 ± 0.0003 Å
• c: 17.1446 ± 0.0004 Å
• α: 75 ± 0.001°
• β: 83.451 ± 0.001°
• γ: 84.215 ± 0.001°
• Cell volume: 1607.17 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No