Information card for entry 7242877

Structure parameters

• Formula: C2 N3 S3
• Calculated formula: C2 N3 S3
• SMILES: S1[N]Sc2c1nsn2
• Title of publication: Evaluating the high-pressure structural response and crystal lattice interactions of the magnetically-bistable organic radical TTTA
• Authors of publication: Richardson, Jonathan G.; Mizuno, Asato; Shuku, Yoshiaki; Awaga, Kunio; Robertson, Neil; Morrison, Carole A.; Warren, Mark R.; Allan, David R.; Moggach, Stephen A.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 25
• Pages of publication: 4444 - 4450
• a: 9.327 ± 0.01 Å
• b: 3.462 ± 0.0003 Å
• c: 14.734 ± 0.003 Å
• α: 90°
• β: 104.37 ± 0.05°
• γ: 90°
• Cell volume: 460.9 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Ambient diffracton pressure: 1300000 kPa
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections: 0.1951
• Weighted residual factors for significantly intense reflections: 0.1669
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0109
• Diffraction radiation wavelength: 0.4859 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No