Information card for entry 1556989

Structure parameters

• Formula: C6 H9 N4 O4 P S2
• Calculated formula: C6 H9 N4 O4 P S2
• SMILES: s1cc(nc1N)c1[nH+]c(sc1)N.P(=O)([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: 13.8433 ± 0.0004 Å
• b: 10.0451 ± 0.0002 Å
• c: 8.1208 ± 0.0003 Å
• α: 90°
• β: 95.19 ± 0.002°
• γ: 90°
• Cell volume: 1124.63 ± 0.06 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: 0.0444
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No