Crystallography Open Database

Information card for entry 2204510

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Structure parameters

Common name	Diaminopyrimidinium sulfate monohydrate
Chemical name	Bis(2,4-diamino-6-oxopyrimidinium) sulfate monohydrate
Formula	C8 H16 N8 O7 S
Calculated formula	C8 H16 N8 O7 S
SMILES	O=c1[nH]c(N)[nH+]c(c1)N.O=c1[nH]c(N)[nH+]c(c1)N.S(=O)(=O)([O-])[O-].O
Title of publication	Bis(2,4-diamino-6-oxopyrimidinium) sulfate monohydrate
Authors of publication	Packianathan Thomas Muthiah; Madhukar Hemamalini; Gabriele Bocelli; Andrea Cantoni
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	11
Pages of publication	o2038 - o2040
a	15.014 ± 0.003 Å
b	6.568 ± 0.002 Å
c	15.33 ± 0.003 Å
α	90°
β	106.69 ± 0.02°
γ	90°
Cell volume	1448 ± 0.6 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
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	0.0848
Residual factor for significantly intense reflections	0.0754
Weighted residual factors for significantly intense reflections	0.242
Weighted residual factors for all reflections included in the refinement	0.2508
Goodness-of-fit parameter for all reflections included in the refinement	1.126
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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