Crystallography Open Database

Information card for entry 4127699

Preview

Coordinates	4127699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 N2 O5
Calculated formula	C10 H12 N2 O5
SMILES	O=C1C(=O)C(O)=C1[O-].[nH+]1c(C)c(ncc1)C.O
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	7.9812 ± 0.0016 Å
b	12.549 ± 0.003 Å
c	12.711 ± 0.003 Å
α	63.35 ± 0.03°
β	73.51 ± 0.03°
γ	83.41 ± 0.03°
Cell volume	1090.9 ± 0.5 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90.15 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	0.0844
Residual factor for significantly intense reflections	0.0842
Weighted residual factors for significantly intense reflections	0.2003
Weighted residual factors for all reflections included in the refinement	0.2005
Goodness-of-fit parameter for all reflections included in the refinement	1.339
Diffraction radiation wavelength	0.6 Å
Diffraction radiation type	neutrons
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
220892 (current)	2019-11-02	cif/ Adding structures of 4127699 via cif-deposit CGI script.	4127699.cif