Crystallography Open Database

Information card for entry 4501766

Preview

Coordinates	4501766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H27 As S3
Calculated formula	C33 H27 As S3
SMILES	[As](SCc1ccc2ccccc2c1)(SCc1ccc2ccccc2c1)SCc1ccc2ccccc2c1
Title of publication	Design Considerations for the Group 15 Elements: The Pnictogen···π Interaction As a Complementary Component in Supramolecular Assembly Design
Authors of publication	Cangelosi, Virginia M.; Pitt, Melanie A.; Vickaryous, W. Jake; Allen, Corinne A.; Zakharov, Lev N.; Johnson, Darren W.
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	8
Pages of publication	3531
a	21.835 ± 0.004 Å
b	5.9187 ± 0.0012 Å
c	23.211 ± 0.005 Å
α	90°
β	115.401 ± 0.003°
γ	90°
Cell volume	2709.7 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0942
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1365
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
179548 (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 4/50/17.	4501766.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501766.cif
36096	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501766 via cif-deposit CGI script.	4501766.cif