Information card for entry 7242728

Structure parameters

• Formula: C9 H11 N O2
• Calculated formula: C9 H11 N O2
• Title of publication: Ferroelectricity and switching polarization on the C‒H⋯π bond in a pure organic molecular crystal ‒ 1,3,5-trimethylnitrobenzene
• Authors of publication: Szklarz, Przemysław; Kinzhybalo, Vasyl; Bator, Grażyna
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 22
• Pages of publication: 4005 - 4012
• a: 16.306 ± 0.005 Å
• b: 6.98 ± 0.002 Å
• c: 15.165 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1726 ± 1 ų
• Cell temperature: 99.9 ± 0.2 K
• Ambient diffraction temperature: 99.9 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No