Information card for entry 7230308

Structure parameters

• Formula: C9 H6 F3 N2 O3 S
• Calculated formula: C9 H6 F3 N2 O3 S
• Title of publication: Capturing the metastable state in the spontaneous and reversible single-crystal-to-single-crystal phase transition of riluzolium oxalate
• Authors of publication: Mondal, Pradip Kumar; Rao, Varun; Chopra, Deepak
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 15
• Pages of publication: 2079
• a: 9.6547 ± 0.0005 Å
• b: 10.057 ± 0.0005 Å
• c: 11.7482 ± 0.0005 Å
• α: 90°
• β: 100.553 ± 0.004°
• γ: 90°
• Cell volume: 1121.42 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0768
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No