Crystallography Open Database

Information card for entry 1556988

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Coordinates	1556988.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H9 N2 O8 P2 S
Calculated formula	C3 H9 N2 O8 P2 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	5.26221 ± 0.00011 Å
b	8.96277 ± 0.00016 Å
c	10.8217 ± 0.0002 Å
α	97.609 ± 0.0013°
β	95.9417 ± 0.0015°
γ	98.5964 ± 0.0012°
Cell volume	496.242 ± 0.017 Å³
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	0.0511
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1365
Weighted residual factors for all reflections included in the refinement	0.1384
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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