Crystallography Open Database

Information card for entry 1545711

Preview

Coordinates	1545711.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H108 B2 F6 N6 O3 Te2
Calculated formula	C88 H108 B2 F6 N6 O3 Te2
SMILES	[Te]1(O[Te]2[N](=C(C=C2c2ccccc2)C)O[B](F)(F)F)[N](=C(C=C1c1ccccc1)C)O[B](F)(F)F.n1(c[n+](c2c(cccc2C(C)C)C(C)C)cc1)c1c(cccc1C(C)C)C(C)C.n1(c[n+](c2c(C(C)C)cccc2C(C)C)cc1)c1c(C(C)C)cccc1C(C)C.c1(ccccc1)C.c1c(C)cccc1
Title of publication	FDHALO17: Building new discrete supramolecular assemblies through the interaction of iso-tellurazole N-oxides with Lewis acids and bases
Authors of publication	Ho, Peter Cheng-Wei; Jenkins, Hilary A.; Britten, James F.; Vargas-Baca, Ignacio
Journal of publication	Faraday Discuss.
Year of publication	2017
a	12.2007 ± 0.0006 Å
b	20.9116 ± 0.001 Å
c	17.3413 ± 0.0008 Å
α	90°
β	107.773 ± 0.001°
γ	90°
Cell volume	4213.2 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	7
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0317
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0652
Weighted residual factors for all reflections included in the refinement	0.067
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1545711.cif
195277	2017-04-08	cif/ Adding structures of 1545705, 1545706, 1545707, 1545708, 1545709, 1545710, 1545711, 1545712, 1545713 via cif-deposit CGI script.	1545711.cif