Crystallography Open Database

Information card for entry 4106534

Preview

Coordinates	4106534.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C128.5 H148.5 Cl4.5 N3 O4
Calculated formula	C128.5 H148.5 Cl4.5 N3 O4
Title of publication	En Route to a Molecular Sheaf: Active Metal Template Synthesis of a [3]Rotaxane with Two Axles Threaded through One Ring
Authors of publication	Hei Man Cheng; David A. Leigh; Francesca Maffei; Paul R. McGonigal; Alexandra M. Z. Slawin; Jhenyi Wu
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	12298 - 12303
a	15.632 ± 0.006 Å
b	19.012 ± 0.008 Å
c	20.288 ± 0.009 Å
α	105.149 ± 0.007°
β	102.006 ± 0.004°
γ	96.112 ± 0.006°
Cell volume	5609 ± 4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.2461
Residual factor for significantly intense reflections	0.2014
Weighted residual factors for significantly intense reflections	0.502
Weighted residual factors for all reflections included in the refinement	0.5281
Goodness-of-fit parameter for all reflections included in the refinement	1.704
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.	4106534.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106534.cif
53336	2012-04-19	cif/ Adding structures of 4106534 via cif-deposit CGI script.	4106534.cif