Crystallography Open Database

Information card for entry 4112993

Preview

Coordinates	4112993.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H65 F14 N7 O7 Si2
Calculated formula	C24 H61 F14 N7 O7 Si2
SMILES	[Si](F)(F)(F)(F)([F-])[F-].[Si](F)(F)(F)(F)([F-])[F-].[NH2+]1CCC[NH2+]Cc2cc3C[NH2+]CCC[NH2+]CCN(CC[NH2+]CCC[NH2+]Cc(c3)c2)CC1.[F-].[F-].O.O.O.O.O.O.O
Title of publication	A Highly Efficient, Preorganized Macrobicyclic Receptor for Halides Based on CH... and NH...Anion Interactions
Authors of publication	Christos A. Ilioudis; Derek A. Tocher; Jonathan W. Steed
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	12395 - 12402
a	14.0345 ± 0.0009 Å
b	15.9137 ± 0.001 Å
c	17.6318 ± 0.0011 Å
α	90°
β	96.2392 ± 0.0045°
γ	90°
Cell volume	3914.6 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1252
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.119
Weighted residual factors for all reflections included in the refinement	0.1405
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
178900 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/29.	4112993.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112993.cif
65412	2012-09-05	cif/ Adding structures of 4112993 via cif-deposit CGI script.	4112993.cif