Crystallography Open Database

Information card for entry 4105527

Preview

Coordinates	4105527.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H78 F12 N10 O14
Calculated formula	C79.8315 H78 F12 N10 O14
Title of publication	Syntheses and Dynamics of Donor-Acceptor [2]Catenanes in Water
Authors of publication	Lei Fang; Subhadeep Basu; Chi-Hau Sue; Albert C. Fahrenbach; J. Fraser Stoddart
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	396 - 399
a	13.7694 ± 0.0006 Å
b	14.0822 ± 0.0008 Å
c	21.339 ± 0.0012 Å
α	82.096 ± 0.005°
β	88.638 ± 0.004°
γ	69.667 ± 0.004°
Cell volume	3841.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1456
Residual factor for significantly intense reflections	0.0908
Weighted residual factors for significantly intense reflections	0.2557
Weighted residual factors for all reflections included in the refinement	0.2926
Goodness-of-fit parameter for all reflections included in the refinement	0.983
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178801 (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 4/10/55.	4105527.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105527.cif
52286	2012-04-10	../uploads/cif-deposit/cod/cif Adding structures of 4105527 via cif-deposit CGI script.	4105527.cif