Crystallography Open Database

Information card for entry 2311829

Preview

Coordinates	2311829.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-{[(4-azaniumylphenyl)sulfonyl]azanidyl}pyrimidin-1-ium chloride methanol hemisolvate
Formula	C10.5 H13 Cl N4 O2.5 S
Calculated formula	C10.5 H13 Cl N4 O2.5 S
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	5.6468 ± 0.0002 Å
b	11.2749 ± 0.0004 Å
c	11.8363 ± 0.0008 Å
α	64.254 ± 0.005°
β	79.361 ± 0.006°
γ	77.687 ± 0.006°
Cell volume	659.53 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.033
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0799
Weighted residual factors for all reflections included in the refinement	0.0815
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	2311829.cif