Information card for entry 1565121

Structure parameters

• Formula: C16 H13 Cl N6 S
• Calculated formula: C16 H13 Cl N6 S
• SMILES: [Cl-].s1nc2c(Nc3ncccc3)ccc(Nc3[nH+]cccc3)c2n1
• 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: 8.1317 ± 0.0016 Å
• b: 8.2472 ± 0.0019 Å
• c: 13.369 ± 0.003 Å
• α: 81.667 ± 0.009°
• β: 80.676 ± 0.008°
• γ: 65.115 ± 0.007°
• Cell volume: 799.6 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 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: 0.0496
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No