Information card for entry 1565119

Structure parameters

• Formula: C16 H14 Cl2 N6 S
• Calculated formula: C16 H14 Cl2 N6 S
• SMILES: c1cccc(Nc2c3nsnc3c(Nc3[nH+]cccc3)cc2)[nH+]1.[Cl-].[Cl-]
• Title of publication: Fascinating Supramolecular Assembly through Noncovalent Interactions Involving Anions in Organic Ionic Crystals
• Authors of publication: Hu, Chen; Wang, Meiyi; Han, Xiao; Fan, Jingyi; Wei, Donghui; Ding, Jie; Ma, Zhiwei; Xiao, Guanjun; Zou, Bo; Hou, Hongwei
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2021
• Journal volume: 125
• Journal issue: 40
• Pages of publication: 22346 - 22353
• a: 10.5351 ± 0.0003 Å
• b: 14.631 ± 0.0004 Å
• c: 11.9513 ± 0.0003 Å
• α: 90°
• β: 107.187 ± 0.001°
• γ: 90°
• Cell volume: 1759.9 ± 0.08 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No