Information card for entry 7110913

Structure parameters

• Formula: C44 H49 B F4 O P Rh
• Calculated formula: C44 H49 B F4 O P Rh
• SMILES: [Rh]123456(C(=C(C(=[O]1)C)C)c1ccccc1)[c]1([cH]2[c]3([c]24[c]15cccc2)[C@H]1[C@H](CC[C@H](C1)C)C(C)C)CC[P]6(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Configurationally stable metal-centered chirality: stereospecific and regioselective rhodaacylation of alkynes controlled by the third generation of the [Cp′-P]H ligand
• Authors of publication: Kataoka, Yasutaka; Iwato, Yoko; Shibahara, Atsushi; Yamagata, Tsuneaki; Tani, Kazuhide
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 10
• Pages of publication: 841
• a: 10.0645 ± 0.0014 Å
• b: 10.9349 ± 0.0013 Å
• c: 9.9598 ± 0.0013 Å
• α: 108.124 ± 0.009°
• β: 106.426 ± 0.01°
• γ: 84.967 ± 0.011°
• Cell volume: 999.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No