Crystallography Open Database

Information card for entry 2023368

2023367 << 2023368 >> 2023369

Preview

Coordinates	2023368.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[[μ-aqua-aqua(μ~3~-6-chloro-1,1-dioxo-7-sulfamoyl-2<i>H</i>-1,2,4-benzothiadiazin-2-ido)sodium] hemihydrate]
Formula	C7 H10 Cl N3 Na O6.5 S2
Calculated formula	C7 H10 Cl N3 Na 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	8.3728 ± 0.0007 Å
b	9.0819 ± 0.0008 Å
c	9.6533 ± 0.0006 Å
α	83.013 ± 0.006°
β	74.055 ± 0.006°
γ	70.189 ± 0.007°
Cell volume	663.7 ± 0.1 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	0.0429
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1189
Weighted residual factors for all reflections included in the refinement	0.1208
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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.	2023368.cif