Crystallography Open Database

Information card for entry 7232327

Preview

Structure parameters

Formula	C9 H12 Cl N3 O3 S
Calculated formula	C9 H12 Cl N3 O3 S
Title of publication	Diverse structural assemblies of U-shaped hydrazinyl-sulfonamides: experimental and theoretical analysis of non-covalent interactions stabilizing solid state conformations
Authors of publication	Andleeb, Hina; Khan, Imtiaz; Franconetti, Antonio; Tahir, Muhammad Nawaz; Simpson, Jim; Hameed, Shahid; Frontera, Antonio
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	11
Pages of publication	1780
a	10.085 ± 0.0005 Å
b	6.6661 ± 0.0003 Å
c	18.9899 ± 0.0009 Å
α	90°
β	104.813 ± 0.003°
γ	90°
Cell volume	1234.22 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0407
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7232327.html