Crystallography Open Database

Information card for entry 1518740

Preview

Coordinates	1518740.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H42 As3 Cl3 S6
Calculated formula	C30 H36 As3 Cl3 S6
SMILES	[As]1(Cl)SCc2c(c3c(c(c2C)CS[As](Cl)SCc2c(c(c(c(CS1)c2C)C)CS[As](Cl)SC3)C)C)C.c1ccccc1
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	10.0055 ± 0.0019 Å
b	12.424 ± 0.002 Å
c	16.522 ± 0.003 Å
α	81.285 ± 0.003°
β	88.456 ± 0.003°
γ	84.579 ± 0.003°
Cell volume	2020.9 ± 0.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1028
Residual factor for significantly intense reflections	0.0909
Weighted residual factors for significantly intense reflections	0.239
Weighted residual factors for all reflections included in the refinement	0.2466
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518740.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.	1518740.cif
132038	2015-02-19	cif/ Adding structures of 1518738, 1518739, 1518740, 1518741, 1518742, 1518743 via cif-deposit CGI script.	1518740.cif