Crystallography Open Database

Information card for entry 4112996

Preview

Coordinates	4112996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H116 Br14 N14 O6
Calculated formula	C48 H104 Br14 N14 O6
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	11.2538 ± 0.0004 Å
b	18.0137 ± 0.0008 Å
c	20.9088 ± 0.0008 Å
α	74.548 ± 0.003°
β	82.221 ± 0.002°
γ	73.058 ± 0.003°
Cell volume	3900.5 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.219
Residual factor for significantly intense reflections	0.1031
Weighted residual factors for significantly intense reflections	0.2198
Weighted residual factors for all reflections included in the refinement	0.2753
Goodness-of-fit parameter for all reflections included in the refinement	1.231
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4112996.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112996.cif
65415	2012-09-05	cif/ Adding structures of 4112996 via cif-deposit CGI script.	4112996.cif