Crystallography Open Database

Information card for entry 1556446

Preview

Coordinates	1556446.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H22 I6 N2
Calculated formula	C8 H22 I6 N2
SMILES	C(CCCCCCC[NH3+])[NH3+].[I-].II.[I-].II
Title of publication	I62- Anion Composed of Two Asymmetric Triiodide Moieties: A Competition between Halogen and Hydrogen Bond
Authors of publication	Van Megen, M.; Reiss, G.J.
Journal of publication	Inorganics
Year of publication	2013
Journal volume	1
Pages of publication	3 - 13
a	6.20008 ± 0.00014 Å
b	7.0452 ± 0.0002 Å
c	12.577 ± 0.0003 Å
α	76.531 ± 0.002°
β	78.842 ± 0.002°
γ	84.574 ± 0.002°
Cell volume	523.46 ± 0.02 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0355
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0885
Weighted residual factors for all reflections included in the refinement	0.0888
Goodness-of-fit parameter for all reflections included in the refinement	1.668
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
288183 (current)	2023-12-08	cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name.	1556446.cif
244943	2019-12-06	cif/ Adding structures of 1556446 via cif-deposit CGI script.	1556446.cif