Crystallography Open Database

Information card for entry 4334811

Preview

Coordinates	4334811.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56.75 H67 F3 N3 O3 S Tl
Calculated formula	C51.5 H59 F3 N3 O3 S Tl
Title of publication	Noncovalent Interactions of Metal Cations and Arenes Probed with Thallium(I) Complexes
Authors of publication	Titel Jurca; Ilia Korobkov; Serge I. Gorelsky; Darrin S. Richeson
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	5749 - 5756
a	31.1041 ± 0.0007 Å
b	20.6691 ± 0.0005 Å
c	19.5116 ± 0.0005 Å
α	90°
β	106.28 ± 0.001°
γ	90°
Cell volume	12040.9 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0985
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
179451 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/48.	4334811.cif
100695	2014-02-07	cif/ Adding structures of 4334811 via cif-deposit CGI script.	4334811.cif