Crystallography Open Database

Information card for entry 4501208

Preview

Coordinates	4501208.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 F8 I4 N2 S
Calculated formula	C17 H12 F8 I4 N2 S
Title of publication	Multinuclear Solid-State Magnetic Resonance and X-ray Diffraction Study of Some Thiocyanate and Selenocyanate Complexes Exhibiting Halogen Bonding
Authors of publication	Viger-Gravel, Jasmine; Korobkov, Ilia; Bryce, David L.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	11
Pages of publication	4984
a	12.2784 ± 0.0003 Å
b	9.0581 ± 0.0003 Å
c	23.5345 ± 0.0006 Å
α	90°
β	94.268 ± 0.002°
γ	90°
Cell volume	2610.22 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0394
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0826
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
179543 (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 4/50/12.	4501208.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501208.cif
34809	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501208 via cif-deposit CGI script.	4501208.cif