Information card for entry 7230398

Structure parameters

• Formula: C12 H14 N2 O8 S2
• Calculated formula: C12 H14 N2 O8 S2
• Title of publication: Thermally induced 1D to 2D polymer conversion accompanied by major packing changes in single-crystal-to-single-crystal transformation
• Authors of publication: Singh, Ashutosh S.; Ali, Amjad; Tiwari, Ranjay K.; Behera, Jogendra N.; Sun, Shih-Sheng; Chandrasekhar, Vadapalli
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 17
• Pages of publication: 2346
• a: 8.674 ± 0.0004 Å
• b: 9.2402 ± 0.0004 Å
• c: 9.7072 ± 0.0004 Å
• α: 94.987 ± 0.002°
• β: 109.996 ± 0.002°
• γ: 90.045 ± 0.002°
• Cell volume: 727.97 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No