Crystallography Open Database

Information card for entry 2023370

2023369 << 2023370 >> 2100000

Preview

Coordinates	2023370.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[[aqua(μ~5~-6-chloro-1,1-dioxo-7-sulfamoyl-2<i>H</i>-1,2,4-benzothiadiazin-2-ido)caesium]
Formula	C7 H7 Cl Cs N3 O5 S2
Calculated formula	C7 H7 Cl Cs N3 O5 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	7.7126 ± 0.00001 Å
b	9.0593 ± 0.00001 Å
c	10.1381 ± 0.00001 Å
α	93.976 ± 0.0001°
β	107.539 ± 0.0001°
γ	107.8 ± 0.0001°
Cell volume	632.841 ± 0.0014 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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.	2023370.cif