Crystallography Open Database

Information card for entry 7054826

Preview

Coordinates	7054826.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H8 N2 O4
Calculated formula	C7 H8 N2 O4
SMILES	[O-]C(=O)C(n1c[nH+]cc1)CC(=O)O
Title of publication	A novel example of double reactivity by either photochemical [2+2] or thermal additions of an ionic organic supramolecular assembly
Authors of publication	Briceño, Alexander; Leal, Dayana; Díaz de Delgado, Graciela
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	6
Pages of publication	4965
a	7.646 ± 0.005 Å
b	7.48 ± 0.005 Å
c	13.756 ± 0.01 Å
α	90°
β	96.521 ± 0.019°
γ	90°
Cell volume	781.6 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.114
Residual factor for significantly intense reflections	0.0799
Weighted residual factors for significantly intense reflections	0.1967
Weighted residual factors for all reflections included in the refinement	0.2158
Goodness-of-fit parameter for all reflections included in the refinement	1.16
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7054826.cif
138788	2015-06-07	cif/ Updating files of 7054825, 7054826 Original log message: Adding full bibliography for 7054825--7054826.cif.	7054826.cif
135966	2015-05-09	cif/ Adding structures of 7054825, 7054826 via cif-deposit CGI script.	7054826.cif