Information card for entry 4067714

Structure parameters

• Formula: C31 H35 F6 N2 O P Ru
• Calculated formula: C31 H35 F6 N2 O P Ru
• SMILES: [Ru]123456([N]7C(C)(C)COC=7c7ccccc7C=C1c1ccccc1)([N]#CC)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Reactions of Cyclometalated Oxazoline Half-Sandwich Complexes of Iridium and Ruthenium with Alkynes and CO
• Authors of publication: Davies, David L.; Al-Duaij, Omar; Fawcett, John; Singh, Kuldip
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 6
• Pages of publication: 1413
• a: 15.3684 ± 0.0008 Å
• b: 8.6735 ± 0.0005 Å
• c: 22.3405 ± 0.0012 Å
• α: 90°
• β: 96.764 ± 0.001°
• γ: 90°
• Cell volume: 2957.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No