Crystallography Open Database

Information card for entry 4502704

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Structure parameters

Formula	C20 H24 As2 Cl2 S4
Calculated formula	C20 H24 As2 Cl2 S4
SMILES	[As]1(Cl)SCc2c(c(c(cc2)CS[As](Cl)SCc2c(c(c(CS1)cc2)C)C)C)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	16.383 ± 0.002 Å
b	11.0425 ± 0.0015 Å
c	13.9697 ± 0.0019 Å
α	90°
β	107.116 ± 0.002°
γ	90°
Cell volume	2415.3 ± 0.6 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4502704.cif
179558	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.	4502704.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502704.cif
36527	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502704 via cif-deposit CGI script.	4502704.cif