Crystallography Open Database

Information card for entry 4101765

Preview

Coordinates	4101765.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H28 I K N8 O6
Calculated formula	C32 H28 I K N8 O6
SMILES	[I-].[K]12345([O]6CC[O]2CC[O]1CC[O]3CC[O]4CC[O]5CC6)([N]#Cc1c(cc(c(c1)C#N)C#N)C#N)[N]#Cc1c(cc(c(c1)C#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	7.6669 ± 0.0012 Å
b	14.484 ± 0.002 Å
c	17.268 ± 0.003 Å
α	66.9 ± 0.002°
β	87.29 ± 0.002°
γ	87.172 ± 0.003°
Cell volume	1760.9 ± 0.5 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	0.0617
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
178763 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/17.	4101765.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4101765.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101765.cif
22694	2011-07-08	../uploads/cif-deposit/cod/cif Adding structures of 4101765 via cif-deposit CGI script.	4101765.cif