Information card for entry 7218523

Structure parameters

• Chemical name: Tetrathiafulvalene nitrate
• Formula: C6 H4 N O3 S4
• Calculated formula: C6 H4 N O3 S4
• SMILES: S1C(SC=C1)=C1SC=CS1.N(=O)(=O)[O-]
• Title of publication: Intrinsic and Extrinsic Proton Conductivity in Metal-Organic Frameworks
• Authors of publication: Tominaka, Satoshi; Cheetham, Tony
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 7.0349 ± 0.00014 Å
• b: 16.2047 ± 0.0003 Å
• c: 16.467 ± 0.0004 Å
• α: 90°
• β: 90.657 ± 0.002°
• γ: 90°
• Cell volume: 1877.09 ± 0.07 ų
• Cell temperature: 120.3 ± 0.8 K
• Ambient diffraction temperature: 120.3 ± 0.8 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No