Crystallography Open Database

Information card for entry 4101767

Preview

Coordinates	4101767.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H28 I N8 Na O6
Calculated formula	C32 H28 I N8 Na O6
SMILES	[I-].[Na]12345([O]6CC[O]2CC[O]1CC[O]3CC[O]4CC[O]5CC6)([N]#Cc1cc(c(cc1C#N)C#N)C#N)[N]#Cc1cc(c(cc1C#N)C#N)C#N
Title of publication	Structural criteria for the design of anion receptors: the interaction of halides with electron-deficient arenes.
Authors of publication	Berryman, Orion B; Bryantsev, Vyacheslav S; Stay, David P; Johnson, Darren W; Hay, Benjamin P
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Journal issue	1
Pages of publication	48 - 58
a	7.5556 ± 0.0009 Å
b	14.2604 ± 0.0017 Å
c	17.523 ± 0.003 Å
α	66.019 ± 0.002°
β	89.215 ± 0.003°
γ	86.695 ± 0.002°
Cell volume	1722.1 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 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	0.0557
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0745
Weighted residual factors for all reflections included in the refinement	0.0846
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4101767.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4101767.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101767.cif
22696	2011-07-08	../uploads/cif-deposit/cod/cif Adding structures of 4101767 via cif-deposit CGI script.	4101767.cif