Crystallography Open Database

Information card for entry 4104786

Preview

Coordinates	4104786.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	{[(dppp)Pd(LPr)]2.4OTF}4.5Toluene
Chemical name	{[(dppp)Pd(LPr)]2.4OTF}.4.5Toluene
Formula	C127.5 H125.5 F12 N12 O12 P4 Pd2 Pt0 S4
Calculated formula	C127.5 H124 F12 N12 O12 P4 Pd2 S4
Title of publication	Octapi Interactions: Self-Assembly of a Pd-Based [2]Catenane Driven by Eightfold π Interactions
Authors of publication	Jinzhen Lu; David R. Turner; Lindsay P. Harding; Lindsay T. Byrne; Murray V. Baker; Stuart R. Batten
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	10372 - 10373
a	28.414 ± 0.012 Å
b	41.636 ± 0.008 Å
c	29.307 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	34672 ± 18 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	9
Space group number	52
Hermann-Mauguin space group symbol	P n n a
Hall space group symbol	-P 2a 2bc
Residual factor for all reflections	0.1668
Residual factor for significantly intense reflections	0.1487
Weighted residual factors for significantly intense reflections	0.434
Weighted residual factors for all reflections included in the refinement	0.4549
Goodness-of-fit parameter for all reflections included in the refinement	2.077
Diffraction radiation wavelength	0.77343 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
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.	4104786.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104786.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104786.cif
29816	2011-11-07	../uploads/cif-deposit/cod/cif Adding structures of 4104786 via cif-deposit CGI script.	4104786.cif