Information card for entry 4517570

Structure parameters

• Formula: C36.16 H16 N4 S2
• Calculated formula: C36.188 H16.188 N4 S1.812
• Title of publication: Nucleation Control-Triggering Cocrystal Polymorphism of Charge-Transfer Complexes Differing in Physical and Electronic Properties.
• Authors of publication: Jin, Jianqun; Wu, Shanyu; Ma, Yudong; Dong, Caiqiao; Wang, Wei; Liu, Xitong; Xu, Haixiao; Long, Guankui; Zhang, Mingtao; Zhang, Jing; Huang, Wei
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 17
• Pages of publication: 19718 - 19726
• a: 11.9205 ± 0.0018 Å
• b: 16.126 ± 0.002 Å
• c: 13.885 ± 0.002 Å
• α: 90°
• β: 107.673 ± 0.012°
• γ: 90°
• Cell volume: 2543.1 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No