Crystallography Open Database

Information card for entry 2312465

Preview

Coordinates	2312465.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Ammonium 3-{2-(4-hydroxyphenyl)diazen-1-yl]benzenesulfonate
Formula	C12 H13 N3 O4 S
Calculated formula	C12 H13 N3 O4 S
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	12.6592 ± 0.0003 Å
b	28.3597 ± 0.0007 Å
c	7.1268 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2558.6 ± 0.11 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.1043
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
291105 (current)	2024-04-06	cif/ Adding structures of 2312461, 2312462, 2312463, 2312464, 2312465, 2312466, 2312467, 2312468, 2312469 via cif-deposit CGI script.	2312465.cif