Crystallography Open Database

Information card for entry 1508027

Preview

Coordinates	1508027.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H41 F3 O3 P2 Pd S
Calculated formula	C36 H41 F3 O3 P2 Pd S
Title of publication	Catalyst selection based on intermediate stability measured by mass spectrometry.
Authors of publication	Wassenaar, Jeroen; Jansen, Eveline; van Zeist, Willem-Jan; Bickelhaupt, F. Matthias; Siegler, Maxime A.; Spek, Anthony L.; Reek, Joost N. H.
Journal of publication	Nature chemistry
Year of publication	2010
Journal volume	2
Journal issue	5
Pages of publication	417 - 421
a	10.9546 ± 0.0007 Å
b	11.5774 ± 0.0008 Å
c	30.591 ± 0.002 Å
α	85.323 ± 0.003°
β	81.59 ± 0.003°
γ	63.569 ± 0.004°
Cell volume	3436.2 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0651
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	1.255
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
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.	1508027.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508027.cif
62573	2012-07-09	cif/ Adding structures of 1508027 via cif-deposit CGI script.	1508027.cif