Crystallography Open Database

Information card for entry 4109346

Preview

Coordinates	4109346.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C173 H135 Cl3 N18 O20
Calculated formula	C173 H135 Cl3 N18 O20
Title of publication	Processive Rotaxane Systems. Studies on the Mechanism and Control of the Threading Process
Authors of publication	Pilar Hidalgo Ramos; Ruud G. E. Coumans; Alexander B. C. Deutman; Jan M. M. Smits; Rene de Gelder; Johannes A. A. W. Elemans; Roeland J. M. Nolte; Alan E. Rowan
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	5699 - 5702
a	15.5934 ± 0.0011 Å
b	32.0613 ± 0.0018 Å
c	16.2353 ± 0.0013 Å
α	90°
β	105.16 ± 0.006°
γ	90°
Cell volume	7834.3 ± 1 Å³
Cell temperature	208 ± 2 K
Ambient diffraction temperature	208 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.206
Residual factor for significantly intense reflections	0.1286
Weighted residual factors for all reflections	0.2939
Weighted residual factors for significantly intense reflections	0.2577
Weighted residual factors for all reflections included in the refinement	0.2939
Goodness-of-fit parameter for all reflections	1.109
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
178839 (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 4/10/93.	4109346.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109346.cif
58112	2012-05-25	cif/ Adding structures of 4109346 via cif-deposit CGI script.	4109346.cif