Crystallography Open Database

Information card for entry 4069571

Preview

Coordinates	4069571.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H39 I P2 Pd
Calculated formula	C48 H39 I P2 Pd
SMILES	[Pd](I)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1c1ccccc1
Title of publication	Palladium-Catalyzed Intramolecular Reactions of (E)-2,2-Disubstituted 1-Alkenyldimethylalanes with Aryl Triflates
Authors of publication	Fillion, Eric; Trépanier, Vincent É.; Heikkinen, Jarkko J.; Remorova, Anna A.; Carson, Rebekah J.; Goll, Julie M.; Seed, Adam
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	12
Pages of publication	3518
a	9.9877 ± 0.0004 Å
b	40.1035 ± 0.001 Å
c	10.7034 ± 0.0005 Å
α	90°
β	114.273 ± 0.0012°
γ	90°
Cell volume	3908.2 ± 0.3 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1376
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1145
Weighted residual factors for all reflections included in the refinement	0.1423
Goodness-of-fit parameter for all reflections included in the refinement	0.99
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178584 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/95.	4069571.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069571.cif
40343	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069571 via cif-deposit CGI script.	4069571.cif