Crystallography Open Database

Information card for entry 1569459

Preview

Coordinates	1569459.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ApN3
Chemical name	2-azido-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide
Formula	C13 H14 N6 O2
Calculated formula	C13 H14 N6 O2
SMILES	O=C1N(N(C(=C1NC(=O)CN=N#N)C)C)c1ccccc1
Title of publication	A Selective Chemosensor via Click Chemistry for Cu2+ and Hg2+ Ions in Organic Media
Authors of publication	Kumar, Sachin; Lal, Bajrang; Tittal, Ram Kumar; Singh, Gurleen; Singh, Jandeep; Ghule, Vikas; Sharma, Renu; Sabane, Jagjivan K.
Journal of publication	Sensors & Diagnostics
Year of publication	2023
a	13.3072 ± 0.0007 Å
b	6.9369 ± 0.0003 Å
c	15.2738 ± 0.0009 Å
α	90°
β	106.507 ± 0.002°
γ	90°
Cell volume	1351.82 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.0751
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
285017 (current)	2023-07-06	cif/ Adding structures of 1569459 via cif-deposit CGI script.	1569459.cif