Crystallography Open Database

Information card for entry 1503785

Preview

Coordinates	1503785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H32 F6 N4 O9 Pd S2
Calculated formula	C38 H32 F6 N4 O8.8 Pd S2
SMILES	[Pd]1([OH2])([OH2])=C2N(c3c(N2c2ccc4ccccc4c2c2c4ccccc4ccc2N2C=1N(c1c2cccc1)C)cccc3)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O
Title of publication	Catalytic enantioselective arylation of N-tosylarylimines with arylboronic acids using C2-symmetric cationic N-heterocyclic carbene Pd(2+) diaquo complexes.
Authors of publication	Ma, Guang-Ning; Zhang, Tao; Shi, Min
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	4
Pages of publication	875 - 878
a	8.9946 ± 0.0005 Å
b	19.779 ± 0.001 Å
c	22.9368 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	4080.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0806
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1174
Goodness-of-fit parameter for all reflections included in the refinement	0.873
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.	1503785.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503785.cif
39075	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503785 via cif-deposit CGI script.	1503785.cif