Crystallography Open Database

Information card for entry 1513723

Preview

Coordinates	1513723.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79.72 H78.59 F48 N14.86 P8
Calculated formula	C79.73 H78.595 F48 N14.865 P8
Title of publication	Topological isomerism in a chiral handcuff catenane
Authors of publication	Hartlieb, Karel J.; Blackburn, Anthea K.; Schneebeli, Severin T.; Forgan, Ross S.; Sarjeant, Amy A.; Stern, Charlotte L.; Cao, Dennis; Stoddart, J. Fraser
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	1
Pages of publication	90
a	16.6223 ± 0.0005 Å
b	22.9236 ± 0.0006 Å
c	29.6344 ± 0.0008 Å
α	71.154 ± 0.002°
β	78.075 ± 0.002°
γ	73.175 ± 0.002°
Cell volume	10149.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 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	0.1562
Residual factor for significantly intense reflections	0.0983
Weighted residual factors for significantly intense reflections	0.2597
Weighted residual factors for all reflections included in the refinement	0.3027
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513723.cif
105118	2014-03-11	cif/ Adding structures of 1513723, 1513724, 1513725 via cif-deposit CGI script.	1513723.cif