Crystallography Open Database

Information card for entry 2311832

Preview

Coordinates	2311832.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-{[(4-Azaniumylphenyl)sulfonyl]azanidyl}pyrimidin-1-ium tetrafluoroborate monohydrate
Formula	C10 H13 B F4 N4 O3 S
Calculated formula	C10 H13 B F4 N4 O3 S
SMILES	S(=O)(=O)(N=C1NC=CC=N1)c1ccc([NH3+])cc1.[B](F)(F)(F)[F-].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	5.8539 ± 0.0001 Å
b	11.3629 ± 0.0003 Å
c	21.208 ± 0.0006 Å
α	90°
β	90.982 ± 0.002°
γ	90°
Cell volume	1410.49 ± 0.06 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.0888
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	2311832.cif