Crystallography Open Database

Information card for entry 8107709

Preview

Coordinates	8107709.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H15 N3 O7
Calculated formula	C22 H15 N3 O7
SMILES	C(=O)(c1cc[nH+]cc1)NN1C(=O)c2ccccc2C1=O.C(=O)(c1c(cccc1)C(=O)[O-])O
Title of publication	The crystal structure of the salt: 4-((1,3-dioxoisoindolin-2-yl)carbamoyl)pyridine-1-ium 2-carboxybenzoate, C14H10N3O3·C8H5O4
Authors of publication	Smith, Mark G.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	6
Pages of publication	1227 - 1228
a	8.1312 ± 0.0003 Å
b	10.5732 ± 0.0004 Å
c	12.0961 ± 0.0004 Å
α	110.933 ± 0.002°
β	101.603 ± 0.002°
γ	91.295 ± 0.002°
Cell volume	946.37 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0889
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1369
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287972 (current)	2023-12-04	cif/ Adding structures of 8107709 via cif-deposit CGI script.	8107709.cif