Information card for entry 7018399

Structure parameters

• Formula: C59 H60 Cl2 Ni O4 P4
• Calculated formula: C59 H60 Cl2 Ni O4 P4
• SMILES: C12[Ni](Cl)([P](CP=1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](C[P+]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(=O)(C)OCC.[Cl-].C(=O)(C)OCC
• Title of publication: Novel access to carbodiphosphoranes in the coordination sphere of group 10 metals: template synthesis and protonation of PCP pincer carbodiphosphorane complexes of C(dppm)(2).
• Authors of publication: Reitsamer, Christian; Stallinger, Silvia; Schuh, Walter; Kopacka, Holger; Wurst, Klaus; Obendorf, Dagmar; Peringer, Paul
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 12
• Pages of publication: 3503 - 3514
• a: 9.6018 ± 0.0002 Å
• b: 23.6046 ± 0.0004 Å
• c: 24.3824 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5526.19 ± 0.17 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 6
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No