Crystallography Open Database

Information card for entry 1518738

Preview

Coordinates	1518738.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19.5 H18.5 As3 Cl6.5 S6
Calculated formula	C18 H18 As3 Cl3 S6
SMILES	[As]1(Cl)SCc2cc3cc(c2)CS[As](Cl)SCc2cc(cc(c2)CS1)CS[As](Cl)SC3
Title of publication	Self-assembled trinuclear arsenic and antimony macrobicycles
Authors of publication	Collins, Mary S.; Choi, Robert Y.; Zakharov, Lev N.; Watson, Lori A.; Hay, Benjamin P.; Johnson, Darren W.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	4
Pages of publication	2444
a	20.703 ± 0.004 Å
b	9.885 ± 0.002 Å
c	14.702 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3008.8 ± 1 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1259
Residual factor for significantly intense reflections	0.0713
Weighted residual factors for significantly intense reflections	0.1818
Weighted residual factors for all reflections included in the refinement	0.21
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1518738.cif
134893	2015-04-06	cif/ Updating files of 1518738, 1518739, 1518740, 1518741, 1518742, 1518743 Original log message: Adding full bibliography for 1518738--1518743.cif.	1518738.cif
132038	2015-02-19	cif/ Adding structures of 1518738, 1518739, 1518740, 1518741, 1518742, 1518743 via cif-deposit CGI script.	1518738.cif