Crystallography Open Database

Information card for entry 1502968

Preview

Coordinates	1502968.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H52 Cl10 O6 P2 Pd2
Calculated formula	C40 H52 Cl10 O6 P2 Pd2
SMILES	[Pd]1([Cl][Pd]([Cl]1)(Cl)[P@@](Cl)(C(C)(C)C)c1ccccc1c1c(OC)cc(OC)cc1OC)(Cl)[P@](Cl)(C(C)(C)C)c1ccccc1c1c(OC)cc(OC)cc1OC.ClCCl.ClCCl
Title of publication	Air-stable secondary phosphine oxide or chloride (Pre)ligands for cross-couplings of unactivated alkyl chlorides.
Authors of publication	Ackermann, Lutz; Kapdi, Anant R.; Schulzke, Carola
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	10
Pages of publication	2298 - 2301
a	11.809 ± 0.002 Å
b	8.9905 ± 0.0018 Å
c	23.562 ± 0.005 Å
α	90°
β	94.76 ± 0.03°
γ	90°
Cell volume	2492.9 ± 0.8 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0977
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1351
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
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.	1502968.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502968.cif
36911	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502967, 1502968, 1502969, 1502970 via cif-deposit CGI script.	1502968.cif