Information card for entry 4081653

Structure parameters

• Chemical name: Olex2 1.2-beta (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
• Formula: C34 H34 Co O2 P S Si
• Calculated formula: C34 H34 Co O2 P S Si
• SMILES: [C]1(#[C]([Co]23451([P](c1ccccc1)(c1ccccc1)c1ccccc1)[cH]1[cH]3[cH]4[cH]2[cH]51)S(=O)(=O)c1ccccc1)[Si](C)(C)C
• 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: 10.5612 ± 0.0012 Å
• b: 17.853 ± 0.002 Å
• c: 16.0829 ± 0.0019 Å
• α: 90°
• β: 95.579 ± 0.002°
• γ: 90°
• Cell volume: 3018.1 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0547
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• 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