Crystallography Open Database

Information card for entry 4510141

Preview

Coordinates	4510141.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H27 Cu3 I3 N S3
Calculated formula	C14 H27 Cu3 I3 N S3
Title of publication	Structure, Dynamics, and Photophysics in the Copper(I) Iodide‒Tetrahydrothiophene System
Authors of publication	Henline, Kylie M.; Wang, Charles; Pike, Robert D.; Ahern, John C.; Sousa, Bryer; Patterson, Howard H.; Kerr, Andrew T.; Cahill, Christopher L.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	3
Pages of publication	1449
a	22.7901 ± 0.0007 Å
b	13.2617 ± 0.0004 Å
c	16.0147 ± 0.0005 Å
α	90°
β	90.1331 ± 0.0011°
γ	90°
Cell volume	4840.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0312
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.0785
Goodness-of-fit parameter for all reflections included in the refinement	1.175
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179648 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/01.	4510141.cif
106358	2014-03-15	cif/ Adding structures of 4510141 via cif-deposit CGI script.	4510141.cif