Crystallography Open Database

Information card for entry 7225588

Preview

Coordinates	7225588.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Diethanolammonium Picrate
Formula	C14 H22 N4 O10
Calculated formula	C14 H24 N4 O10
SMILES	[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.OCC[NH+](CCCC)CCO.O
Title of publication	Temperature-triggered Order-Disorder Phase Transition in Molecular-Ionic Material N-butyldiethanolammonium Picrate Monohydrate
Authors of publication	Khan, Tariq; Asghar, Muhammad Adnan; sun, zhihua; ji, chengmin; li, lina; Zhao, Sangen; Luo, Junhua
Journal of publication	RSC Adv.
Year of publication	2016
a	13.5048 ± 0.0002 Å
b	19.1864 ± 0.0003 Å
c	7.0567 ± 0.0001 Å
α	90°
β	91.4 ± 0.002°
γ	90°
Cell volume	1827.91 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0433
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.1145
Goodness-of-fit parameter for all reflections included in the refinement	1.12
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
183708 (current)	2016-06-18	cif/ Adding structures of 7225588, 7225589 via cif-deposit CGI script.	7225588.cif