Crystallography Open Database

Information card for entry 2243197

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Structure parameters

Chemical name	Bis(3-carbamoylpyridin-1-ium) phosphite monohydrate
Formula	C12 H17 N4 O6 P
Calculated formula	C12 H17 N4 O6 P
SMILES	c1(ccc[nH+]c1)C(=O)N.O=P([O-])[O-].O.O=C(N)c1ccc[nH+]c1
Title of publication	Bis(3-carbamoylpyridin-1-ium) phosphite monohydrate
Authors of publication	Fábry, Jan
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	9
Pages of publication	1295 - 1298
a	22.9297 ± 0.0004 Å
b	4.591 ± 0.0001 Å
c	7.09 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	746.37 ± 0.02 Å³
Cell temperature	95 K
Ambient diffraction temperature	95 K
Number of distinct elements	5
Space group number	31
Hermann-Mauguin space group symbol	P m n 21
Hall space group symbol	P 2ac -2
Residual factor for all reflections	0.0188
Residual factor for significantly intense reflections	0.0188
Weighted residual factors for significantly intense reflections	0.0535
Weighted residual factors for all reflections included in the refinement	0.0535
Goodness-of-fit parameter for all reflections included in the refinement	2.21
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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