Crystallography Open Database

Information card for entry 4115583

Preview

Coordinates	4115583.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39.2 H52.4 Cl K N4 O6.6
Calculated formula	C39.2 H43 Cl K N4 O6.6
Title of publication	Selective Recognition of an Alkali Halide Contact Ion-Pair
Authors of publication	Joseph M. Mahoney; Alicia M. Beatty; Bradley D. Smith
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	5847 - 5848
a	22.6601 ± 0.0014 Å
b	13.1202 ± 0.0009 Å
c	27.7671 ± 0.0018 Å
α	90°
β	103.732 ± 0.001°
γ	90°
Cell volume	8019.3 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1174
Residual factor for significantly intense reflections	0.0806
Weighted residual factors for significantly intense reflections	0.2401
Weighted residual factors for all reflections included in the refinement	0.2644
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
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.	4115583.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115583.cif
69175	2012-12-03	cif/ Adding structures of 4115583 via cif-deposit CGI script.	4115583.cif