Crystallography Open Database

Information card for entry 7235384

Preview

Coordinates	7235384.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H5 F3 N4 O2
Calculated formula	C9 H5 F3 N4 O2
SMILES	n1(nncc1)c1c(cc(cc1)C(F)(F)F)N(=O)=O
Title of publication	Synthesis of trifluoromethyl-substituted N-aryl-poly-1,2,3-triazole derivatives
Authors of publication	Kumar, A. Sudheer; Kommu, Nagarjuna; Ghule, Vikas D.; Sahoo, Akhila K.
Journal of publication	Journal of Materials Chemistry A
Year of publication	2014
Journal volume	2
Journal issue	21
Pages of publication	7917
a	5.4767 ± 0.0005 Å
b	24.405 ± 0.002 Å
c	7.9829 ± 0.0008 Å
α	90°
β	97.37 ± 0.009°
γ	90°
Cell volume	1058.17 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1413
Residual factor for significantly intense reflections	0.0741
Weighted residual factors for significantly intense reflections	0.2063
Weighted residual factors for all reflections included in the refinement	0.2283
Goodness-of-fit parameter for all reflections included in the refinement	1.162
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7235384.cif
232721	2019-11-23	cif/ Adding structures of 7235382, 7235383, 7235384, 7235385, 7235386, 7235387, 7235388, 7235389, 7235390, 7235391 via cif-deposit CGI script.	7235384.cif