Crystallography Open Database

Information card for entry 7204951

7204950 << 7204951 >> 7204952

Preview

Coordinates	7204951.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3 ?
Formula	C34.42 H28 O3 S0.58
Calculated formula	C34 H22 O3 S
Title of publication	Guest exchange and competition in inclusion compounds
Authors of publication	Caira, Mino R.; Nassimbeni, Luigi R.; Vujovic, Dejana; Weber, Edwin
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2001
Journal issue	6
Pages of publication	861
a	8.5652 ± 0.0002 Å
b	12.4265 ± 0.0003 Å
c	13.8868 ± 0.0003 Å
α	109.155 ± 0.002°
β	93.853 ± 0.003°
γ	104.601 ± 0.001°
Cell volume	1332.83 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0839
Residual factor for significantly intense reflections	0.0701
Weighted residual factors for significantly intense reflections	0.1787
Weighted residual factors for all reflections included in the refinement	0.1901
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180380 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/49.	7204951.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	7204951.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7204951.cif
3987	2010-12-16	../uploads/cif-deposit/cod/cif Adding structures of 7204951 via cif-deposit CGI script.	7204951.cif