Information card for entry 4032763

Structure parameters

• Formula: C12 H9 N O
• Calculated formula: C12 H9 N O
• SMILES: O1C=C[C@H]2[C@@H]1[C@]2(c1ccccc1)C#N.O1C=C[C@@H]2[C@H]1[C@@]2(c1ccccc1)C#N
• Title of publication: Hypervalent Iodonium Alkynyl Triflate Generated Phenylcyanocarbene and Its Reactivity with Aromatic Systems.
• Authors of publication: Al-Huniti, Mohammed H; Sullivan, Zachary B.; Stanley, Jarrod L.; Carson, James A.; Hyatt, I. F. Dempsey; Hairston, A. Christina; Croatt, Mitchell P.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 22
• Pages of publication: 11772 - 11780
• a: 7.4869 ± 0.0006 Å
• b: 5.5397 ± 0.0005 Å
• c: 22.6003 ± 0.0018 Å
• α: 90°
• β: 90.853 ± 0.001°
• γ: 90°
• Cell volume: 937.25 ± 0.14 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.0499
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No