Crystallography Open Database

Information card for entry 4115582

Preview

Coordinates	4115582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38.6 H56.2 N4 O8.4
Calculated formula	C38.6 H56.2 N4 O8.4
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	9.4344 ± 0.0009 Å
b	27.089 ± 0.003 Å
c	30.133 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7701 ± 1.4 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1753
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1761
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	4115582.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115582.cif
69174	2012-12-03	cif/ Adding structures of 4115582 via cif-deposit CGI script.	4115582.cif