Information card for entry 7243018

Structure parameters

• Formula: C12 H11 N3
• Calculated formula: C12 H11 N3
• SMILES: Nc1ccc(/N=C/c2ccncc2)cc1
• Title of publication: Solid-state behaviors of imines: colossal biaxial positive thermal expansion, motion capability, and phase transitions
• Authors of publication: Juneja, Navkiran; Zahid, Ethan; Unruh, Daniel K.; Hutchins, Kristin M.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 25
• Pages of publication: 4439 - 4443
• a: 5.83221 ± 0.00008 Å
• b: 7.30484 ± 0.00011 Å
• c: 23.5004 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1001.2 ± 0.02 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 169.95 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No