Crystallography Open Database

Information card for entry 7153217

Preview

Coordinates	7153217.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H38 S4
Calculated formula	C22 H38 S4
SMILES	C1CC2(CCCCC=CCCCCC3(CC1)SCCCS3)SCCCS2
Title of publication	Synthesis and structure of large difluoromethylene containing alicycles by ring closing metathesis (RCM).
Authors of publication	Skibiński, Maciej; Urbina-Blanco, César A; Slawin, Alexandra M. Z.; Nolan, Steven P.; O'Hagan, David
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	47
Pages of publication	8209 - 8213
a	23.528 ± 0.007 Å
b	9.944 ± 0.003 Å
c	10.012 ± 0.004 Å
α	90°
β	97.812 ± 0.009°
γ	90°
Cell volume	2320.7 ± 1.4 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	0.613
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180318 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/32.	7153217.cif
91675	2013-12-13	cif/ Adding structures of 7153215, 7153216, 7153217, 7153218, 7153219, 7153220, 7153221, 7153222, 7153223, 7153224, 7153225 via cif-deposit CGI script.	7153217.cif