Crystallography Open Database

Information card for entry 2312468

Preview

Coordinates	2312468.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[diaqua[4-(2-{4-[bis(2-hydroxyethyl)amino]phenyl}diazen-1-yl)benzenesulfonato]potassium]
Formula	C16 H22 K N3 O7 S
Calculated formula	C16 H22 K N3 O7 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	9.4006 ± 0.0002 Å
b	12.1583 ± 0.0003 Å
c	34.4743 ± 0.0009 Å
α	90°
β	95.496 ± 0.001°
γ	90°
Cell volume	3922.14 ± 0.16 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
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	0.145
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
291105 (current)	2024-04-06	cif/ Adding structures of 2312461, 2312462, 2312463, 2312464, 2312465, 2312466, 2312467, 2312468, 2312469 via cif-deposit CGI script.	2312468.cif