Crystallography Open Database

Information card for entry 4330727

Preview

Structure parameters

Formula	C26 H21 F3 O3 S Se Te
Calculated formula	C26 H21 F3 O3 S Se Te
SMILES	[Te+](c1ccc2c3c(ccc([Se]c4ccccc4)c13)CC2)(c1ccccc1)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Noncovalent Interactions in Peri-Substituted Chalconium Acenaphthene and Naphthalene Salts: A Combined Experimental, Crystallographic, Computational, and Solid-State NMR Study
Authors of publication	Fergus R. Knight; Rebecca A. M. Randall; Kasun S. Athukorala Arachchige; Lucy Wakefield; John M. Griffin; Sharon E. Ashbrook; Michael Bühl; Alexandra M. Z. Slawin; J. Derek Woollins
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	11087 - 11097
a	10.5649 ± 0.0019 Å
b	12.583 ± 0.002 Å
c	19.371 ± 0.004 Å
α	78.338 ± 0.011°
β	88.457 ± 0.015°
γ	79.095 ± 0.013°
Cell volume	2476.3 ± 0.8 Å³
Cell temperature	125 K
Ambient diffraction temperature	125 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0682
Weighted residual factors for all reflections included in the refinement	0.2311
Goodness-of-fit parameter for all reflections included in the refinement	1.166
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4330727.html