Information card for entry 7230400

Structure parameters

• Formula: C60 H74 N10 O36 S8
• Calculated formula: C60 H74 N10 O36 S8
• 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: 9.866 ± 0.0003 Å
• b: 11.0557 ± 0.0003 Å
• c: 16.886 ± 0.0005 Å
• α: 80.416 ± 0.002°
• β: 88.478 ± 0.003°
• γ: 86.132 ± 0.002°
• Cell volume: 1811.79 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0633
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No