Crystallography Open Database

Information card for entry 4101766

Preview

Coordinates	4101766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H28 Br K N8 O6
Calculated formula	C32 H28 Br K N8 O6
SMILES	[Br-].[K]12345([O]6CC[O]5CC[O]4CC[O]3CC[O]2CC[O]1CC6)([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	16.976 ± 0.004 Å
b	7.5295 ± 0.0019 Å
c	27.347 ± 0.007 Å
α	90°
β	102.415 ± 0.005°
γ	90°
Cell volume	3413.8 ± 1.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1294
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1323
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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.	4101766.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4101766.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101766.cif
22695	2011-07-08	../uploads/cif-deposit/cod/cif Adding structures of 4101766 via cif-deposit CGI script.	4101766.cif