Information card for entry 7132697

Structure parameters

• Formula: C29 H22 N3 O P
• Calculated formula: C29 H22 N3 O P
• SMILES: P1(=O)(c2ccccc2)C(=C(c2c1cccc2)c1ccccc1)c1nnn(c1)Cc1ccccc1
• 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: 9.9714 ± 0.0002 Å
• b: 10.8463 ± 0.0002 Å
• c: 22.5248 ± 0.0004 Å
• α: 77.043 ± 0.002°
• β: 86.915 ± 0.002°
• γ: 82.273 ± 0.002°
• Cell volume: 2351.83 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No