Information card for entry 4081651

Structure parameters

• Chemical name: Olex2 1.2-beta (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
• Formula: C11 H14 O2 S Si
• Calculated formula: C11 H14 O2 S Si
• SMILES: S(=O)(=O)(C#C[Si](C)(C)C)c1ccccc1
• Title of publication: Structural Characterization of (C5H5)Co(PPh3)(η2-alkyne) and (C5H5)Co(η2-alkyne) Complexes of Highly Polarized Alkynes
• Authors of publication: Baldridge, Kim K.; Bunker, Kevin D.; Vélez, Carmen L.; Holland, Ryan L.; Rheingold, Arnold L.; Moore, Curtis E.; O’Connor, Joseph M.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 19
• Pages of publication: 5473
• a: 10.9876 ± 0.0009 Å
• b: 17.2317 ± 0.0013 Å
• c: 27.31 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5170.7 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No