Information card for entry 2011248

Structure parameters

• Chemical name: {2,2'-[(R,R)-Cyclohexane-1,2-diylbis(nitrilomethylidyne)]bis(6-tert-butyl-4- (triphenylphosphoniomethyl)phenolato-O,N,N',O'}copper(II) dichloride hexakis(deuterochloroform) solvate
• Formula: C72 H68 Cl20 Cu D6 N2 O2 P2
• Calculated formula: C72 H68 Cl20 Cu D6 N2 O2 P2
• SMILES: c12c(cc(cc1C=[N]1[C@@H]3CCCC[C@H]3[N]3[Cu]1(O2)Oc1c(cc(cc1C=3)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C.C(Cl)(Cl)(Cl)[2H].C(Cl)(Cl)(Cl)[2H].C(Cl)(Cl)(Cl)[2H].C(Cl)(Cl)(Cl)[2H].C(Cl)(Cl)(Cl)[2H].C(Cl)(Cl)(Cl)[2H].[Cl-].[Cl-]
• Title of publication: {2,2'-[(<i>R</i>,<i>R</i>)-Cyclohexane-1,2-diylbis(nitrilomethylidyne)]bis[6-<i>tert</i>-butyl-4-(triphenylphosphoniomethyl)phenolato]-<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}copper(II) dichloride hexakis(deuterochloroform) solvate
• Authors of publication: Pajunen, Aarne; Mutikainen, Ilpo; Haikarainen, Anssi; Sipilä, Jussi; Pietikäinen, Pekka
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 8
• Pages of publication: e321 - e322
• a: 19.401 ± 0.008 Å
• b: 22.383 ± 0.009 Å
• c: 20.805 ± 0.009 Å
• α: 90°
• β: 107.89 ± 0.04°
• γ: 90°
• Cell volume: 8598 ± 6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 8
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes