Crystallography Open Database

Information card for entry 4502118

Preview

Coordinates	4502118.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3-benzoylbenzo-2,1,3-telluradiazole
Chemical name	3-benzoylbenzo-2,1,3-telluradiazole
Formula	C13 H8 N2 O Te
Calculated formula	C13 H8 N2 O Te
SMILES	[Te]1N=c2cc(ccc2=N1)C(=O)c1ccccc1
Title of publication	Engineering Second-Order Nonlinear Optical Activity by Means of a Noncentrosymmetric Distortion of the [Te−N]2Supramolecular Synthon
Authors of publication	Cozzolino, Anthony F.; Yang, Qin; Vargas-Baca, Ignacio
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	11
Pages of publication	4959
a	10.614 ± 0.016 Å
b	7.75 ± 0.011 Å
c	14.29 ± 0.02 Å
α	90°
β	96.82 ± 0.02°
γ	90°
Cell volume	1167 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Ambient diffracton pressure	101.3 kPa
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1004
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.1344
Weighted residual factors for all reflections included in the refinement	0.1452
Goodness-of-fit parameter for all reflections included in the refinement	1.133
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4502118.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502118.cif
36246	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502118 via cif-deposit CGI script.	4502118.cif