Crystallography Open Database

Information card for entry 4501209

Preview

Coordinates	4501209.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 F8 I4 N2 Se
Calculated formula	C17 H12 F8 I4 N2 Se
SMILES	Ic1c(F)c(F)c(I)c(F)c1F.Ic1c(F)c(F)c(I)c(F)c1F.N#C[Se-].[N+](C)(C)(C)C
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	9.4954 ± 0.0003 Å
b	24.6517 ± 0.0008 Å
c	11.4085 ± 0.0004 Å
α	90°
β	103.24 ± 0.001°
γ	90°
Cell volume	2599.49 ± 0.15 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
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	0.0379
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0621
Weighted residual factors for all reflections included in the refinement	0.0656
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
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.	4501209.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501209.cif
34810	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501209 via cif-deposit CGI script.	4501209.cif