Crystallography Open Database

Information card for entry 4109494

Preview

Coordinates	4109494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H101 F24 N11 O6 P4 S8
Calculated formula	C84 H101 F24 N11 O6 P4 S8
Title of publication	Two Classes of Alongside Charge-Transfer Interactions Defined in One [2]Catenane
Authors of publication	Sune Nygaard; Stinne W. Hansen; John C. Huffman; Frank Jensen; Amar H. Flood; Jan O. Jeppesen
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7354 - 7363
a	13.571 ± 0.008 Å
b	14.252 ± 0.008 Å
c	27.108 ± 0.015 Å
α	97.841 ± 0.012°
β	91.323 ± 0.012°
γ	106.338 ± 0.012°
Cell volume	4974 ± 5 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2626
Residual factor for significantly intense reflections	0.0887
Weighted residual factors for significantly intense reflections	0.2033
Weighted residual factors for all reflections included in the refinement	0.2497
Goodness-of-fit parameter for all reflections included in the refinement	0.81
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4109494.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109494.cif
58271	2012-05-28	cif/ Adding structures of 4109494 via cif-deposit CGI script.	4109494.cif