Information card for entry 1516029

Structure parameters

• Formula: C33.5 H34 Cl5 N O P2 Si Ti
• Calculated formula: C33.5 H34 Cl5 N O P2 Si Ti
• SMILES: [Ti]1(Cl)(Cl)(Cl)(Cl)[P](N([P]1(c1ccccc1)c1ccccc1)c1c(O[Si](C)(C)C)cccc1)(c1ccccc1)c1ccccc1.ClCCl
• Title of publication: A survey of pendant donor-functionalised (N,O) phosphine ligands for Cr-catalysed ethylene tri- and tetramerisation
• Authors of publication: Suttil, James A.; Wasserscheid, Peter; McGuinness, David S.; Gardiner, Michael G.; Evans, Stephen J.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 2574
• a: 11.53 ± 0.0008 Å
• b: 15.337 ± 0.0007 Å
• c: 20.85 ± 0.0017 Å
• α: 90°
• β: 103.737 ± 0.003°
• γ: 90°
• Cell volume: 3581.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No