Crystallography Open Database

Information card for entry 7218351

Preview

Coordinates	7218351.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H40 F12 I4 N4 P2
Calculated formula	C20 H40 F12 I4 N4 P2
SMILES	C1C[N+]2(CCN1CC2)CCCCCCCC[N+]12CCN(CC1)CC2.[P](F)(F)(F)(F)(F)[F-].II.[P](F)(F)(F)(F)(F)[F-].II
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	8.1603 ± 0.0006 Å
b	9.2796 ± 0.0008 Å
c	11.8828 ± 0.0005 Å
α	96.851 ± 0.005°
β	90.584 ± 0.005°
γ	111.27 ± 0.007°
Cell volume	831.14 ± 0.11 Å³
Cell temperature	123 ± 0.1 K
Ambient diffraction temperature	123 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0512
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1093
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	7218351.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.	7218351.cif
124947	2014-10-07	cif/ Adding structures of 7218347, 7218348, 7218349, 7218350, 7218351, 7218352, 7218353 via cif-deposit CGI script.	7218351.cif