Information card for entry 4033309

Structure parameters

• Formula: C14 H11 N
• Calculated formula: C14 H11 N
• SMILES: C(#N)C1([C@@H]2C=CC=C[C@H]12)c1ccccc1
• 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: 13.1837 ± 0.0014 Å
• b: 7.2636 ± 0.0008 Å
• c: 10.4068 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 996.57 ± 0.19 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.128
• 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: No
• Has Fobs: No