Crystallography Open Database

Information card for entry 4112997

Preview

Coordinates	4112997.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H87 Cl6 N7 O12 S6
Calculated formula	C69 H81 Cl6 N7 O12 S6
SMILES	C1CN2CCN(CCCN(Cc3cc(cc(c3)CN(CCCN(CC2)S(=O)(=O)c2ccc(cc2)C)S(=O)(=O)c2ccc(cc2)C)CN(CCCN1S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
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	16.3404 ± 0.0023 Å
b	16.3404 ± 0.0023 Å
c	28.0178 ± 0.0027 Å
α	90°
β	90°
γ	120°
Cell volume	6478.7 ± 1.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.2773
Residual factor for significantly intense reflections	0.2118
Weighted residual factors for significantly intense reflections	0.3166
Weighted residual factors for all reflections included in the refinement	0.3388
Goodness-of-fit parameter for all reflections included in the refinement	1.498
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.	4112997.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112997.cif
65416	2012-09-05	cif/ Adding structures of 4112997 via cif-deposit CGI script.	4112997.cif