Information card for entry 4517991

Structure parameters

• Formula: C14 H12 F N O
• Calculated formula: C14 H12 F N O
• Title of publication: Deconstructive Functionalizations of Unstrained Carbon‒Nitrogen Cleavage Enabled by Difluorocarbene
• Authors of publication: Su, Jianke; Ma, Xingxing; Ou, Zongliang; Song, Qiuling
• Journal of publication: ACS Central Science
• Year of publication: 2020
• a: 8.5597 ± 0.0014 Å
• b: 9.5439 ± 0.0015 Å
• c: 14.732 ± 0.002 Å
• α: 90°
• β: 105.399 ± 0.016°
• γ: 90°
• Cell volume: 1160.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0833
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 0.851
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No