Crystallography Open Database

Information card for entry 2021060

2021059 << 2021060 >> 2021061

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Structure parameters

Chemical name	4-[(Pyrimidin-2-yl)sulfamoyl]anilinium tetraaqua[7-oxo-8-(phenylhydrazinylidene)naphthalene-1,3-disulfonato]sodium(I) sesquihydrate
Formula	C26 H32 N6 Na O14.5 S3
Calculated formula	C26 H32 N6 Na O14.5 S3
SMILES	c1(=N\S(=O)(=O)c2ccc(cc2)[NH3+])\nccc[nH]1.c1ccccc1N/N=C1/c2c(cc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])C=CC1=O.O.O.[Na]([OH2])([OH2])([OH2])[OH2]
Title of publication	Salt forms of sulfadiazine with alkali metal and organic cations
Authors of publication	Campbell, Gemma; Fisher, Rebecca; Kennedy, Alan R.; King, Nathan L. C.; Spiteri, Rebecca
Journal of publication	Acta Crystallographica Section C
Year of publication	2018
Journal volume	74
Journal issue	4
a	12.7688 ± 0.0001 Å
b	16.904 ± 0.0001 Å
c	15.7411 ± 0.0001 Å
α	90°
β	107.609 ± 0.001°
γ	90°
Cell volume	3238.42 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.029
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.0745
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
206980 (current)	2018-03-16	cif/ hkl/ Adding structures of 2021057, 2021058, 2021059, 2021060, 2021061, 2021062 via cif-deposit CGI script.	2021060.cif 2021060.hkl