Crystallography Open Database

Information card for entry 7228199

Preview

Coordinates	7228199.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	N-methylpyrrolidinium hydrogen tartrate (NMPHT)
Formula	C9 H17 N O6
Calculated formula	C9 H17 N O6
SMILES	O[C@H](C(=O)[O-])[C@H](O)C(=O)O.[NH+]1(CCCC1)C.O[C@@H](C(=O)[O-])[C@@H](O)C(=O)O.[NH+]1(CCCC1)C
Title of publication	N-Methylpyrrolidinium hydrogen tartrate (NMPHT): an above-room-temperature order‒disorder molecular switchable dielectric material
Authors of publication	Zeb, Aurang; Khan, Tariq; Asghar, Muhammad Adnan; Sun, Zhihua; Wu, Zhenyue; Zhao, Sangen; Luo, Junhua
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	39
Pages of publication	24368
a	11.3346 ± 0.0004 Å
b	8.7794 ± 0.0003 Å
c	12.0991 ± 0.0004 Å
α	90°
β	106.683 ± 0.004°
γ	90°
Cell volume	1153.31 ± 0.07 Å³
Cell temperature	260 ± 2 K
Ambient diffraction temperature	260 ± 2 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	0.09
Residual factor for significantly intense reflections	0.0802
Weighted residual factors for significantly intense reflections	0.229
Weighted residual factors for all reflections included in the refinement	0.2435
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
196231 (current)	2017-05-05	cif/ Adding structures of 7228199, 7228200 via cif-deposit CGI script.	7228199.cif