Information card for entry 7132695

Structure parameters

• Formula: C46 H32 Cl6 O2 P2 S
• Calculated formula: C46 H32 Cl6 O2 P2 S
• SMILES: s1c(C2=C(c3ccccc3)c3c([P@]2(=O)c2ccccc2)cccc3)ccc1C1=C(c2ccccc2)c2c([P@@]1(=O)c1ccccc1)cccc2.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Pd-catalysed C-H alkynylation of benzophospholes.
• Authors of publication: Tokura, Yu; Xu, Shibo; Yasui, Kosuke; Nishii, Yuji; Hirano, Koji
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 20
• Pages of publication: 2792 - 2795
• a: 14.0465 ± 0.0002 Å
• b: 14.1358 ± 0.0002 Å
• c: 14.4268 ± 0.0002 Å
• α: 118.189 ± 0.002°
• β: 92.506 ± 0.001°
• γ: 114.771 ± 0.002°
• Cell volume: 2185.5 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No