Crystallography Open Database

Information card for entry 4127700

Preview

Coordinates	4127700.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 N2 O5
Calculated formula	C10 H12 N2 O5
Title of publication	Antiferroelectric Phase Transition in a Proton-Transfer Salt of Squaric Acid and 2,3-Dimethylpyrazine.
Authors of publication	Lengyel, Jeff; Wang, Xiaoping; Choi, Eun Sang; Besara, Tiglet; Schönemann, Rico; Ramakrishna, Sanath Kumar; Holleman, Jade; Blockmon, Avery L.; Hughey, Kendall D.; Liu, Tianhan; Hudis, Jacob; Beery, Drake; Balicas, Luis; McGill, Stephen A.; Hanson, Kenneth; Musfeldt, Janice L.; Siegrist, Theo; Dalal, Naresh S.; Shatruk, Michael
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	41
Pages of publication	16279 - 16287
a	6.721 ± 0.004 Å
b	7.967 ± 0.004 Å
c	10.75 ± 0.006 Å
α	76.398 ± 0.005°
β	89.55 ± 0.006°
γ	80.515 ± 0.006°
Cell volume	551.5 ± 0.5 Å³
Cell temperature	230 K
Ambient diffraction temperature	230 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0788
Residual factor for significantly intense reflections	0.078
Weighted residual factors for significantly intense reflections	0.1789
Weighted residual factors for all reflections included in the refinement	0.1793
Goodness-of-fit parameter for all reflections included in the refinement	1.169
Diffraction radiation wavelength	0.6 Å
Diffraction radiation type	neutrons
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
220894 (current)	2019-11-02	cif/ Adding structures of 4127700 via cif-deposit CGI script.	4127700.cif