Crystallography Open Database

Information card for entry 7215750

Preview

Coordinates	7215750.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H7 N3 O4
Calculated formula	C10 H7 N3 O4
SMILES	c1(ccccc1C(=O)O)n1cc(C(=O)O)nn1
Title of publication	Substituent effect on the formation of helical to layered hydrogen bond network in hydroxyl and carboxyl substituted 1-aryl-1H-1,2,3-triazoles.
Authors of publication	Sankararaman, Sethuraman; V, Ramkumar; Sureshbabu, Beemineni
Journal of publication	CrystEngComm
Year of publication	2014
a	5.0172 ± 0.0011 Å
b	9.3768 ± 0.0019 Å
c	21.357 ± 0.004 Å
α	90°
β	96.602 ± 0.01°
γ	90°
Cell volume	998.1 ± 0.4 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0865
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1308
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7215750.cif
112952	2014-05-07	cif/ Adding structures of 7215749, 7215750, 7215751, 7215752, 7215753, 7215754 via cif-deposit CGI script.	7215750.cif