Information card for entry 7220224

Structure parameters

• Common name: Hydroxymethyl-(BEDT-TTF) triiodide
• Formula: C11 H10 I3 O S8
• Calculated formula: C11 H6 I3.00033 O S8
• Title of publication: A family of unsymmetrical hydroxyl-substituted BEDT-TTF donors: syntheses, structures and preliminary thin film studies
• Authors of publication: Pilkington, Melanie; Wang, Qiang; Zecchini, Matteo; Wallis, John D.; Wu, Yiliang; Rawson, Jeremy Michael
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 14.5595 ± 0.0007 Å
• b: 13.7315 ± 0.0007 Å
• c: 33.707 ± 0.003 Å
• α: 90°
• β: 98.022 ± 0.006°
• γ: 90°
• Cell volume: 6672.9 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 2/c 1 1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.1171
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.1987
• Weighted residual factors for all reflections included in the refinement: 0.214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No