Crystallography Open Database

Information card for entry 7218353

Preview

Coordinates	7218353.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H40 I12 N4
Calculated formula	C20 H40 I12 N4
SMILES	C1C[N+]2(CCN1CC2)CCCCCCCC[N+]12CCN(CC1)CC2.II.I[I-]I.II.II.I[I-]I
Title of publication	N⋯I halogen bonding supported stabilization of a discrete pseudo-linear [I12]2−polyiodide
Authors of publication	Peuronen, Anssi; Rinta, Heikki; Lahtinen, Manu
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	8
Pages of publication	1736
a	8.8468 ± 0.0005 Å
b	9.2378 ± 0.0004 Å
c	13.5621 ± 0.0008 Å
α	102.188 ± 0.003°
β	92.217 ± 0.002°
γ	106.349 ± 0.003°
Cell volume	1033.87 ± 0.1 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.0514
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
180514 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/83.	7218353.cif
133235	2015-03-06	cif/ Updating files of 7218347, 7218348, 7218349, 7218350, 7218351, 7218352, 7218353 Original log message: Adding full bibliography for 7218347--7218353.cif.	7218353.cif
124947	2014-10-07	cif/ Adding structures of 7218347, 7218348, 7218349, 7218350, 7218351, 7218352, 7218353 via cif-deposit CGI script.	7218353.cif