Crystallography Open Database

Information card for entry 2312461

Preview

Coordinates	2312461.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Ammonium 4-[2-(4-hydroxyphenyl)diazen-1-yl]benzenesulfonate
Formula	C12 H13 N3 O4 S
Calculated formula	C12 H13 N3 O4 S
SMILES	S(=O)(=O)([O-])c1ccc(/N=N/c2ccc(O)cc2)cc1.[NH4+]
Title of publication	Isostructural behaviour in ammonium and potassium salt forms of sulfonated azo dyes.
Authors of publication	Kennedy, Alan R.; Kirkhouse, Jennifer B. A.; McCarney, Karen M.; Puissegur, Olivier
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2024
Journal volume	80
Journal issue	Pt 3
Pages of publication	66 - 79
a	5.8163 ± 0.0001 Å
b	6.9218 ± 0.0001 Å
c	15.6295 ± 0.0002 Å
α	90°
β	93.354 ± 0.001°
γ	90°
Cell volume	628.154 ± 0.016 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0293
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0791
Weighted residual factors for all reflections included in the refinement	0.0837
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291105 (current)	2024-04-06	cif/ Adding structures of 2312461, 2312462, 2312463, 2312464, 2312465, 2312466, 2312467, 2312468, 2312469 via cif-deposit CGI script.	2312461.cif