Crystallography Open Database

Information card for entry 4502703

Preview

Coordinates	4502703.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 As2 Cl2 S4
Calculated formula	C20 H24 As2 Cl2 S4
SMILES	C1c2c(cc(c(c2)C)CS[As](SCc2c(cc(c(c2)C)CS[As](S1)Cl)C)Cl)C
Title of publication	A Surprising “Folded-In” Conformation of a Self-Assembled Arsenic-Thiolate Macrocycle
Authors of publication	Cangelosi, Virginia M.; Zakharov, Lev N.; Crossland, Justin L.; Franklin, Broderick C.; Johnson, Darren W.
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	4
Pages of publication	1471
a	6.774 ± 0.003 Å
b	16.667 ± 0.006 Å
c	10.802 ± 0.004 Å
α	90°
β	104.408 ± 0.007°
γ	90°
Cell volume	1181.2 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0798
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1148
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179558 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/27.	4502703.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502703.cif
36526	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502703 via cif-deposit CGI script.	4502703.cif