Information card for entry 1549103

Structure parameters

• Formula: C26 H32 O2 S2
• Calculated formula: C26 H32 O2 S2
• Title of publication: Experimental and theoretical evidence of a supercritical-like transition in an organic semiconductor presenting colossal uniaxial negative thermal expansion.
• Authors of publication: van der Lee, Arie; Roche, Gilles H.; Wantz, Guillaume; Moreau, Joël J E; Dautel, Olivier J.; Filhol, Jean-Sébastien
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 16
• Pages of publication: 3948 - 3956
• a: 8.1615 ± 0.0007 Å
• b: 5.6918 ± 0.0005 Å
• c: 49.87 ± 0.004 Å
• α: 90°
• β: 93.819 ± 0.007°
• γ: 90°
• Cell volume: 2311.5 ± 0.3 ų
• Cell temperature: 235 K
• Ambient diffraction temperature: 235 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for all reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8332
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No