Information card for entry 4033816

Structure parameters

• Common name: 9-thionobenzoate-10-phosphatriptycene
• Chemical name: 9-thionobenzoate-10-phosphatriptycene
• Formula: C26 H17 O2 P S
• Calculated formula: C26 H17 O2 P S
• SMILES: S=C(OC12c3c(P(c4c1cccc4)c1c2cccc1)cccc3)Oc1ccccc1
• Title of publication: Complementary Synthetic Approaches toward 9-Phosphatriptycene and Structure-Reactivity Investigations of Its Association with Sterically Hindered Lewis Acids.
• Authors of publication: Hu, Lei; Mahaut, Damien; Tumanov, Nikolay; Wouters, Johan; Robiette, Raphaël; Berionni, Guillaume
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 11268 - 11274
• a: 25.0052 ± 0.0002 Å
• b: 8.40856 ± 0.00008 Å
• c: 20.01476 ± 0.00018 Å
• α: 90°
• β: 94.2309 ± 0.0008°
• γ: 90°
• Cell volume: 4196.79 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0382
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No