Information card for entry 1556986

Structure parameters

• Formula: C6 H20 N4 O16 P4 S2
• Calculated formula: C6 H20 N4 O16 P4 S2
• SMILES: c1(scc(c2csc([nH+]2)N)[nH+]1)N.OP(=O)(O)[O-].OP(=O)(O)[O-].OP(=O)(O)O.OP(=O)(O)O
• Title of publication: Highly Proton-Conducting Mixed Proton-Transferred [(H2PO4‒)(H3PO4)]∞Networks Supported by 2,2′-Diaminobithiazolium in Crystals
• Authors of publication: Yuan, Guohao; Takeda, Takashi; Hoshino, Norihisa; Akutagawa, Tomoyuki
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2020
• a: 11.0254 Å
• b: 7.0847 Å
• c: 13.0691 Å
• α: 90°
• β: 96.516°
• γ: 90°
• Cell volume: 1014.26 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No