Information card for entry 7062576

Structure parameters

• Formula: C30.1 H26 N1.55 O6 S
• Calculated formula: C30.1 H26 N1.55 O6 S
• Title of publication: One-step facile transformation from rofecoxib to reversible mechanofluorochromic materials with dual-state emission
• Authors of publication: Chen, Zhong; Wang, Zexin; Liu, Wei; Wei, Yongbo; Ye, Yuqiu; Ke, Yanbing; Wu, Tong; Chen, Nannan; Zhou, Jingming; Zhang, Xiaopo; Tan, Yingfeng; Jiang, Hong; Zhai, Xin; Xie, Lijun
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 27
• Pages of publication: 12839 - 12849
• a: 17.5736 ± 0.0014 Å
• b: 13.056 ± 0.0009 Å
• c: 24.5284 ± 0.0018 Å
• α: 90°
• β: 103.023 ± 0.008°
• γ: 90°
• Cell volume: 5483.1 ± 0.7 ų
• Cell temperature: 301.2 ± 0.3 K
• Ambient diffraction temperature: 301.2 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No