Crystallography Open Database

Information card for entry 4114056

Preview

Coordinates	4114056.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	kfs06
Formula	C34.25 H53 Br3 N3 O4.5
Calculated formula	C34.25 H36 Br3 N3 O4.5
Title of publication	Slow Anion Exchange, Conformational Equilibria, and Fluorescent Sensing in Venus Flytrap Aminopyridinium-Based Anion Hosts
Authors of publication	Karl J. Wallace; Warwick J. Belcher; David R. Turner; Kauser F. Syed; Jonathan W. Steed
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	9699 - 9715
a	11.8589 ± 0.0002 Å
b	16.2547 ± 0.0003 Å
c	19.7964 ± 0.0004 Å
α	84.524 ± 0.008°
β	77.22 ± 0.009°
γ	86.894 ± 0.008°
Cell volume	3702.34 ± 0.18 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	0.107
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.157
Weighted residual factors for all reflections included in the refinement	0.1785
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4114056.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114056.cif
67334	2012-09-20	cif/ Adding structures of 4114056 via cif-deposit CGI script.	4114056.cif