Information card for entry 1565120

Structure parameters

• Formula: C4 H3.5 N2 O1.5 S0.25
• Calculated formula: C4 H3.5 N2 O1.5 S0.25
• 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: 8.3523 ± 0.0002 Å
• b: 8.8031 ± 0.0002 Å
• c: 13.6886 ± 0.0004 Å
• α: 77.895 ± 0.002°
• β: 76.682 ± 0.002°
• γ: 68.795 ± 0.002°
• Cell volume: 904.19 ± 0.04 ų
• Cell temperature: 199.99 ± 0.1 K
• Ambient diffraction temperature: 199.99 ± 0.1 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: 0.0641
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No