Crystallography Open Database

Information card for entry 7052529

Preview

Coordinates	7052529.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H131 Br N O20.5
Calculated formula	C90 H112 Br N O20.5
Title of publication	Self-assembling resorcinarene capsules: solid and gas phase studies on encapsulation of small alkyl ammonium cations
Authors of publication	Mansikkamäki, Heidi; Nissinen, Maija; Schalley, Christoph A.; Rissanen, Kari
Journal of publication	New Journal of Chemistry
Year of publication	2003
Journal volume	27
Journal issue	1
Pages of publication	88
a	13.2301 ± 0.0002 Å
b	13.5456 ± 0.0003 Å
c	14.779 ± 0.0004 Å
α	105.801 ± 0.0006°
β	90.7846 ± 0.0007°
γ	118.409 ± 0.001°
Cell volume	2209.22 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1224
Residual factor for significantly intense reflections	0.0722
Weighted residual factors for significantly intense reflections	0.1758
Weighted residual factors for all reflections included in the refinement	0.2059
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7052529.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052529.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052529.cif
3936	2010-12-16	../uploads/cif-deposit/cod/cif Adding structures of 7052529 via cif-deposit CGI script.	7052529.cif