Crystallography Open Database

Information card for entry 7239280

Preview

Coordinates	7239280.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	none
Chemical name	5-amino-1-(4-bromophenyl)-1H-1,2,3-triazole-4-carbonitrile
Formula	C9 H6 Br N5
Calculated formula	C9 H6 Br N5
Title of publication	Synthesis of biologically as well as industrially important 1,4,5-trisubstituted-1,2,3-triazoles using a highly efficient, green and recyclable DBU‒H2O catalytic system
Authors of publication	Singh, Harjinder; Sindhu, Jayant; Khurana, Jitender M.
Journal of publication	RSC Advances
Year of publication	2013
Journal volume	3
Journal issue	44
Pages of publication	22360
a	20.471 ± 0.014 Å
b	3.8634 ± 0.0016 Å
c	12.536 ± 0.007 Å
α	90°
β	101.42 ± 0.07°
γ	90°
Cell volume	971.8 ± 1 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	0.0786
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1433
Weighted residual factors for all reflections included in the refinement	0.1641
Goodness-of-fit parameter for all reflections included in the refinement	0.973
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
244632 (current)	2019-11-28	cif/ Adding structures of 7239280 via cif-deposit CGI script.	7239280.cif