Crystallography Open Database

Information card for entry 7056667

Preview

Coordinates	7056667.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H11 N5 O5
Calculated formula	C10 H11 N5 O5
SMILES	n1(/N=C/c2cc(O)c(OC)cc2)cn[nH+]c1.O=N(=O)[O-]
Title of publication	Substituent swap affect the crystal structure and properties of N-benzyl-4-amino-1, 2, 4-triazole related organic salts
Authors of publication	Wang, Jin-Wen; Li, Yao-Jia; Chen, Chen; Luo, Yang-Hui; Sun, Baiwang
Journal of publication	New J. Chem.
Year of publication	2017
Journal volume	41
Journal issue	22
Pages of publication	13846 - 13854
a	8.8062 ± 0.0018 Å
b	17.518 ± 0.004 Å
c	8.1176 ± 0.0016 Å
α	90°
β	103.15 ± 0.03°
γ	90°
Cell volume	1219.4 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1555
Residual factor for significantly intense reflections	0.0875
Weighted residual factors for significantly intense reflections	0.1798
Weighted residual factors for all reflections included in the refinement	0.2043
Goodness-of-fit parameter for all reflections included in the refinement	1.169
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
301442 (current)	2025-08-04	Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	7056667.cif
201881	2017-10-10	cif/ Adding structures of 7056667, 7056668, 7056669, 7056670, 7056671, 7056672, 7056673 via cif-deposit CGI script.	7056667.cif