Information card for entry 7249893

Structure parameters

• Formula: C14 H11 N
• Calculated formula: C14 H11 N
• Title of publication: Synthesis, structure, and stability of a novel 2H-azirine under pressure
• Authors of publication: Cabrera, Alexa; Safari, Fatemah; Kumar, Ravhi; Zhu, Haoran; Ahart, Muhtar; Liu, Zhenxian; Driver, Tom G.; Hemley, Russell J.
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 9
• Pages of publication: 1248 - 1255
• a: 18.5963 ± 0.0005 Å
• b: 18.5963 ± 0.0005 Å
• c: 5.7039 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1708.27 ± 0.09 ų
• Cell temperature: 278 ± 2 K
• Ambient diffraction temperature: 278 ± 2 K
• Number of distinct elements: 3
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.197
• Weighted residual factors for all reflections included in the refinement: 0.2165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No