Crystallography Open Database

Information card for entry 7240731

Preview

Coordinates	7240731.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	triethylamine picric acid salt
Formula	C12 H18 N4 O7
Calculated formula	C12 H18 N4 O7
SMILES	[NH+](CC)(CC)CC.O=N(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1[O-]
Title of publication	Design, synthesis and investigations of a series of energetic salts through the variation of amines and concentration of picrate-anion
Authors of publication	Mathpati, Ramling S.; Dharavath, Srinivas; Kumar, Nikhil; Ghule, Vikas; Paul, Avijit Kumar; TITTAL, RAM KUMAR
Journal of publication	CrystEngComm
Year of publication	2020
a	21.997 ± 0.008 Å
b	6.972 ± 0.002 Å
c	20.77 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	3185.4 ± 1.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1399
Residual factor for significantly intense reflections	0.077
Weighted residual factors for significantly intense reflections	0.1751
Weighted residual factors for all reflections included in the refinement	0.2159
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
295543 (current)	2024-10-18	cif/7: Fixing Z values and formulae	7240731.cif
253166	2020-06-16	cif/ Adding structures of 7240729, 7240730, 7240731, 7240732, 7240733, 7240734 via cif-deposit CGI script.	7240731.cif