Crystallography Open Database

Information card for entry 4334808

Preview

Coordinates	4334808.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H41.5 F3 N3 O3.25 S Tl
Calculated formula	C40 H39 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	11.5837 ± 0.0004 Å
b	12.5411 ± 0.0004 Å
c	15.4083 ± 0.0005 Å
α	113.57 ± 0.002°
β	99.759 ± 0.002°
γ	97.068 ± 0.002°
Cell volume	1976.33 ± 0.12 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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 all reflections	0.0302
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0659
Weighted residual factors for all reflections included in the refinement	0.0677
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4334808.cif
100692	2014-02-07	cif/ Adding structures of 4334808 via cif-deposit CGI script.	4334808.cif