Crystallography Open Database

Information card for entry 1573581

Preview

Coordinates	1573581.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Pyridin-1-ium carboxyformate–2-chloroacetic acid (1/1)
Formula	C9 H10 Cl N O6
Calculated formula	C9 H10 Cl N O6
SMILES	ClCC(=O)O.[O-]C(=O)C(=O)O.[nH+]1ccccc1
Title of publication	Pyridin-1-ium carboxyformate–2-chloroacetic acid (1/1)
Authors of publication	Sadikhova, Nurlana D.; Muradova, Farida M.; Guliyeva, Narmina A.; Hasanov, Khudayar I.; Javadzade, Tahir A.; Zangrando, Ennio; Belay, Alebel N.
Journal of publication	IUCrData
Year of publication	2025
Journal volume	10
Journal issue	1
a	5.6911 ± 0.0004 Å
b	7.9862 ± 0.0004 Å
c	24.9303 ± 0.0014 Å
α	90°
β	91.008 ± 0.003°
γ	90°
Cell volume	1132.91 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0337
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0802
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
297063 (current)	2025-01-04	cif/ Adding structures of 1573581 via cif-deposit CGI script.	1573581.cif