Crystallography Open Database

Information card for entry 4105591

Preview

Coordinates	4105591.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cyclo[2](2,6-di(1H-imidazol-1-yl)pyridine)[2](1,4-dimethylenebenzene) di-4,4"-biphenyl dicarboxylate_2DMF_7.5H2O
Formula	C72 H64 N12 O17.5
Calculated formula	C72 H64 N12 O17.52
Title of publication	Environmentally Responsive Threading, Dethreading, and Fixation of Anion-Induced Pseudorotaxanes
Authors of publication	Han-Yuan Gong; Brett M. Rambo; Elizabeth Karnas; Vincent M. Lynch; Karin M. Keller; Jonathan L. Sessler
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	1526 - 1533
a	10.807 ± 0.002 Å
b	12.716 ± 0.003 Å
c	14.113 ± 0.003 Å
α	69.89 ± 0.03°
β	82.26 ± 0.03°
γ	72.19 ± 0.03°
Cell volume	1733 ± 0.8 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0872
Residual factor for significantly intense reflections	0.08
Weighted residual factors for significantly intense reflections	0.2008
Weighted residual factors for all reflections included in the refinement	0.2068
Goodness-of-fit parameter for all reflections included in the refinement	0.871
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.	4105591.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105591.cif
52350	2012-04-10	../uploads/cif-deposit/cod/cif Adding structures of 4105591 via cif-deposit CGI script.	4105591.cif