Crystallography Open Database

Information card for entry 1504168

Preview

Coordinates	1504168.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H40 O6 S4
Calculated formula	C39 H40 O6 S4
Title of publication	Unusual intramolecular bridging reaction in thiacalix[4]arene series.
Authors of publication	Kundrat, Ondrej; Dvorakova, Hana; Cisarova, Ivana; Pojarova, Michaela; Lhotak, Pavel
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	18
Pages of publication	4188 - 4191
a	11.784 ± 0.002 Å
b	15.222 ± 0.003 Å
c	20.955 ± 0.004 Å
α	100.82 ± 0.03°
β	102.15 ± 0.03°
γ	90.23 ± 0.03°
Cell volume	3605.6 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1166
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.1943
Weighted residual factors for all reflections included in the refinement	0.2185
Goodness-of-fit parameter for all reflections included in the refinement	1.156
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504168.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504168.cif
39435	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504168 via cif-deposit CGI script.	1504168.cif