Crystallography Open Database

Information card for entry 4101770

Preview

Coordinates	4101770.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H76 Cl2 N2 O6 Pd
Calculated formula	C51 H76 Cl2 N2 O6 Pd
SMILES	[Pd](Cl)(Cl)([n]1c2COCc3c4OCCCCCCCCCCCCCCOc5c(COCc1ccc2)c(ccc5)OCCCCCCCCCCCCCCOc3ccc4)[N]#CC
Title of publication	Two Axles Threaded Using a Single Template Site: Active Metal Template Macrobicyclic [3]Rotaxanes
Authors of publication	Stephen M. Goldup; David A. Leigh; Paul R. McGonigal; Vicki E. Ronaldson; Alexandra M. Z. Slawin
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	315 - 320
a	18.431 ± 0.005 Å
b	21.805 ± 0.006 Å
c	12.751 ± 0.004 Å
α	90°
β	102.806 ± 0.004°
γ	90°
Cell volume	4997 ± 2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.0928
Residual factor for significantly intense reflections	0.0855
Weighted residual factors for significantly intense reflections	0.2288
Weighted residual factors for all reflections included in the refinement	0.2379
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
178763 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/17.	4101770.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4101770.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101770.cif
24588	2011-09-06	../uploads/cif-deposit/cod/cif Adding structures of 4101770 via cif-deposit CGI script.	4101770.cif