Information card for entry 1556985

Structure parameters

• Formula: C6 H12 N4 O8 P2 S2
• Calculated formula: C6 H12 N4 O8 P2 S2
• SMILES: c1([nH+]c(cs1)c1csc([nH+]1)N)N.O=P(O)(O)[O-].[O-]P(=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: 4.6777 Å
• b: 8.716 Å
• c: 17.1651 Å
• α: 90°
• β: 91.394°
• γ: 90°
• Cell volume: 699.628 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.0418
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No