Information card for entry 2020484

Structure parameters

• Chemical name: [2,6-Bis(di-<i>tert</i>-butylphosphinoyl)-4-(3,5-dinitrobenzoyloxy)phenyl-κ^3^<i>P</i>,<i>C</i>^1^,<i>P</i>']chloridonickel(II)
• Formula: C29 H41 Cl N2 Ni O8 P2
• Calculated formula: C29 H41 Cl N2 Ni O8 P2
• SMILES: [Ni]12(Cl)[P](Oc3c2c(O[P]1(C(C)(C)C)C(C)(C)C)cc(OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)c3)(C(C)(C)C)C(C)(C)C
• Title of publication: A comparative study of the packing of two polymorphs of the nickel(II) pincer complex [2,6-bis(di-<i>tert</i>-butylphosphinoyl)-4-(3,5-dinitrobenzoyloxy)phenyl-κ^3^<i>P</i>,<i>C</i>^1^,<i>P</i>']chloridonickel(II)
• Authors of publication: García-Eleno, Marco A.; Quezada-Miriel, Magdalena; Reyes-Martínez, Reyna; Hernández-Ortega, Simón; Morales-Morales, David
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 393 - 397
• a: 10.9248 ± 0.0009 Å
• b: 21.5339 ± 0.0018 Å
• c: 15.071 ± 0.0012 Å
• α: 90°
• β: 101.851 ± 0.001°
• γ: 90°
• Cell volume: 3469.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes