Crystallography Open Database

Information card for entry 4115591

Preview

Coordinates	4115591.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H66.5 Cu5 La N12.5 O26
Calculated formula	C45 H50 Cu5 La N12.5 O28.75
Title of publication	Chiral 15-Metallacrown-5 Complexes Differentially Bind Carboxylate Anions
Authors of publication	Annabel D. Cutland; Jason A. Halfen; Jeff W. Kampf; Vincent L. Pecoraro
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	6211 - 6212
a	15.2671 ± 0.0002 Å
b	15.2671 ± 0.0001 Å
c	48.4117 ± 0.0006 Å
α	90 ± 0.0007°
β	90 ± 0.0004°
γ	120 ± 0.0005°
Cell volume	9772.24 ± 0.19 Å³
Cell temperature	158 ± 2 K
Ambient diffraction temperature	158 ± 2 K
Number of distinct elements	6
Space group number	154
Hermann-Mauguin space group symbol	P 32 2 1
Hall space group symbol	P 32 2"
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	1.215
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.	4115591.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115591.cif
69183	2012-12-03	cif/ Adding structures of 4115591 via cif-deposit CGI script.	4115591.cif