Information card for entry 7231334

Structure parameters

• Formula: C10.5 H13.5 N0 O1.5
• Calculated formula: C10.5 H13.5 O1.5
• Title of publication: Uniaxial negative thermal expansion induced by moiety twisting in an organic crystal
• Authors of publication: Das, Dinabandhu; Barbour, Leonard J.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 35
• Pages of publication: 5123
• a: 14.25 ± 0.007 Å
• b: 14.25 ± 0.007 Å
• c: 6.62 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1164.2 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.2045
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.2036
• Weighted residual factors for all reflections included in the refinement: 0.2461
• Goodness-of-fit parameter for all reflections included in the refinement: 0.838
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No