Crystallography Open Database

Information card for entry 8107375

Preview

Coordinates	8107375.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H23 Cl N4 O4
Calculated formula	C16 H23 Cl N4 O4
SMILES	c1nn(c[nH+]1)CC(C(C)(C)C)(CCc1ccc(cc1)Cl)O.O=N(=O)[O-]
Title of publication	Crystal structure of 1-(2-(4-chlorophenethyl)-2-hydroxy-3,3-dimethylbutyl)-1H-1,2,4-triazol-4-ium nitrate, C16H23N4O4Cl
Authors of publication	Wang, Hua; Zhang, Guo-tao; Li, Hong-ya
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	1
Pages of publication	137 - 139
a	7.609 ± 0.002 Å
b	9.287 ± 0.003 Å
c	13.511 ± 0.004 Å
α	90.53 ± 0.007°
β	102.028 ± 0.005°
γ	97.774 ± 0.006°
Cell volume	924.5 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1375
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.1634
Goodness-of-fit parameter for all reflections included in the refinement	0.946
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284480 (current)	2023-06-15	cif/ Adding structures of 8107375 via cif-deposit CGI script.	8107375.cif