Crystallography Open Database

Information card for entry 2238810

Preview

Coordinates	2238810.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1<i>H</i>-Benzotriazole‒4-hydroxybenzoic acid (1/1)
Formula	C13 H11 N3 O3
Calculated formula	C13 H11 N3 O3
SMILES	C(=O)(c1ccc(cc1)O)O.n1nc2c(cccc2)[nH]1
Title of publication	1<i>H</i>-Benzotriazole‒4-hydroxybenzoic acid (1/1)
Authors of publication	Thirunavukkarasu, A.; Silambarasan, A.; Chakkaravarthi, G.; Mohankumar, R.; Umarani, P. R.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1605
a	17.3634 ± 0.0013 Å
b	11.4669 ± 0.0009 Å
c	6.0818 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1210.91 ± 0.15 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0374
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.07
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238810.cif
91229	2013-12-09	cif/ Adding structures of 2238810 via cif-deposit CGI script.	2238810.cif