Crystallography Open Database

Information card for entry 2023369

2023368 << 2023369 >> 2023370

Preview

Coordinates	2023369.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[[diaqua(μ~4~-6-chloro-1,1-dioxo-7-sulfamoyl-2<i>H</i>-1,2,4-benzothiadiazin-2-ido)potassium] hemihydrate]
Formula	C7 H10 Cl K N3 O6.5 S2
Calculated formula	C7 H10 Cl K N3 O6.5 S2
Title of publication	On the deprotonation of chlorothiazide
Authors of publication	Brydson, Rowan K. H.; Gray, Morven L.; Kennedy, Alan R.; O'Hara, Benjamin C.; Reid, Michael W.; Ugbolue, Ifeka
Journal of publication	Acta Crystallographica Section C Structural Chemistry
Year of publication	2025
Journal volume	81
Journal issue	2
Pages of publication	102 - 108
a	18.3139 ± 0.0002 Å
b	7.3622 ± 0.0001 Å
c	19.967 ± 0.0002 Å
α	90°
β	99.734 ± 0.001°
γ	90°
Cell volume	2653.4 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0219
Residual factor for significantly intense reflections	0.0215
Weighted residual factors for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.0617
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
297543 (current)	2025-01-31	cif/ Adding structures of 2023368, 2023369, 2023370 via cif-deposit CGI script.	2023369.cif