Information card for entry 7243002

Structure parameters

• Formula: C12 H11 N3
• Calculated formula: C12 H11 N3
• 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: 5.8323 ± 0.0008 Å
• b: 7.3764 ± 0.0007 Å
• c: 23.496 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1010.8 ± 0.2 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 229.95 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: 0.1002
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.2012
• Weighted residual factors for all reflections included in the refinement: 0.2313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No