Crystallography Open Database

Information card for entry 7220903

7220902 << 7220903 >> 7220904

Preview

Coordinates	7220903.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 N4 O4
Calculated formula	C12 H12 N4 O4
SMILES	O=C([O-])c1nc2c([nH]c1=O)cccc2.O.[nH]1cc[nH+]c1
Title of publication	Crystal-to-crystal structural transformation of hydrogen-bonding molecular crystals of (imidazolium)(3-hydroxy-2-quinoxalinecarboxylate) through H2O adsorption‒desorption
Authors of publication	Yoshii, Y.; Sakai, K.; Hoshino, N.; Takeda, T.; Noro, S.; Nakamura, T.; Akutagawa, T.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	31
Pages of publication	5962
a	7.02478 ± 0.00013 Å
b	16.0194 ± 0.0003 Å
c	21.5034 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2419.84 ± 0.08 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	0.815
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
153114 (current)	2015-08-08	cif/ Updating files of 7220902, 7220903 Original log message: Adding full bibliography for 7220902--7220903.cif.	7220903.cif
139708	2015-06-27	cif/ Adding structures of 7220902, 7220903 via cif-deposit CGI script.	7220903.cif