Crystallography Open Database

Information card for entry 7210110

Preview

Coordinates	7210110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 Br N4 O2
Calculated formula	C12 H13 Br N4 O2
SMILES	Brc1ccc(Nn2nnc(c2C)C(=O)OCC)cc1
Title of publication	Aryl-substituents moderate the nature of hydrogen bonds, N‒H⋯N versus N‒H⋯O, leading to supramolecular chains in the crystal structures of N-arylamino 1,2,3-triazole esters
Authors of publication	Cunha, Anna C.; Ferreira, Vitor F.; Jordão, Alessandro K.; de Souza, Maria C. B. V.; Wardell, Solange M. S. V.; Wardell, James L.; Tan, Peiyu Amelia; Bettens, Ryan P. A.; Seth, Saikat Kumar; Tiekink, Edward R. T.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	24
Pages of publication	4917
a	12.7435 ± 0.0003 Å
b	9.9927 ± 0.0002 Å
c	11.115 ± 0.0003 Å
α	90°
β	105.305 ± 0.0013°
γ	90°
Cell volume	1365.21 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.041
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.071
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
180432 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/01.	7210110.cif
87035	2013-07-13	cif/ Adding structures of 7210107, 7210108, 7210109, 7210110, 7210111, 7210112, 7210113, 7210114 via cif-deposit CGI script.	7210110.cif