Information card for entry 4517569

Structure parameters

• Formula: C36 H16 N4 S2
• Calculated formula: C36 H16 N4 S2
• 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: 7.3777 ± 0.0016 Å
• b: 9.654 ± 0.002 Å
• c: 10.051 ± 0.002 Å
• α: 72.698 ± 0.004°
• β: 87.979 ± 0.005°
• γ: 70.408 ± 0.005°
• Cell volume: 642.3 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.2104
• Weighted residual factors for all reflections included in the refinement: 0.2137
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No