Crystallography Open Database

Information card for entry 2311833

Preview

Coordinates	2311833.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-{[(4-Azaniumylphenyl)sulfonyl]azanidyl}pyrimidin-1-ium nitrate
Formula	C10 H11 N5 O5 S
Calculated formula	C10 H11 N5 O5 S
SMILES	S(=O)(=O)(N=C1NC=CC=N1)c1ccc([NH3+])cc1.O=N(=O)[O-]
Title of publication	Eight salt forms of sulfadiazine.
Authors of publication	Buist, Amanda R.; Dennany, Lynn; Kennedy, Alan R.; Manzie, Craig; McPhie, Katherine; Walker, Brandon
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2014
Journal volume	70
Journal issue	Pt 9
Pages of publication	900 - 907
a	5.4705 ± 0.0004 Å
b	10.1235 ± 0.0007 Å
c	11.9956 ± 0.0008 Å
α	86.708 ± 0.006°
β	85.489 ± 0.006°
γ	74.394 ± 0.007°
Cell volume	637.4 ± 0.08 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
246129 (current)	2019-12-26	cif/ Adding structures of 2311828, 2311829, 2311830, 2311831, 2311832, 2311833, 2311834, 2311835 via cif-deposit CGI script.	2311833.cif