Information card for entry 1556987

Structure parameters

• Formula: C3 H6 N2 O4 P S
• Calculated formula: C3 H6 N2 O4 P S
• 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: 5.40917 ± 0.00018 Å
• b: 7.805 ± 0.0003 Å
• c: 8.856 ± 0.0004 Å
• α: 63.995 ± 0.003°
• β: 84.123 ± 0.003°
• γ: 83.101 ± 0.003°
• Cell volume: 333.08 ± 0.02 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No