Crystallography Open Database

Information card for entry 2022691

2022690 << 2022691 >> 2022692

Preview

Coordinates	2022691.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3,5-Dicarboxyanilinium nitrate monohydrate
Formula	C8 H10 N2 O8
Calculated formula	C8 H10 N2 O8
SMILES	[NH3+]c1cc(cc(C(=O)O)c1)C(=O)O.O.O=N(=O)[O-]
Title of publication	A new (monohydrate) form of 3,5-dicarboxyanilinium nitrate: crystal structure and Hirshfeld surface analysis
Authors of publication	Boutebdja, Mehdi; Benarous, Nesrine; Boulkedid, Ahlem Linda; Lehleh, Asma; Beghidja, Adel
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2022
Journal volume	78
Journal issue	12
a	14.7026 ± 0.0004 Å
b	8.5449 ± 0.0002 Å
c	16.9929 ± 0.0004 Å
α	90°
β	92.8 ± 0.002°
γ	90°
Cell volume	2132.31 ± 0.09 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0667
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1279
Weighted residual factors for all reflections included in the refinement	0.1423
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
278897 (current)	2022-11-01	cif/ hkl/ Adding structures of 2022691 via cif-deposit CGI script.	2022691.cif