Crystallography Open Database

Information card for entry 1507249

Preview

Coordinates	1507249.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H106 Cl4 N4 Pd2
Calculated formula	C84 H106 Cl4 N4 Pd2
SMILES	[Pd]1([Cl][Pd]([Cl]1)(Cl)=C1N([C@@H]([C@H](N1c1c(c(cc(c1C)C)C)C)c1ccccc1)c1ccccc1)c1c(c(cc(c1C)C)C)C)(Cl)=C1N([C@@H]([C@H](N1c1c(c(cc(c1C)C)C)C)c1ccccc1)c1ccccc1)c1c(c(cc(c1C)C)C)C.CCCCCCCCCCCCCC
Title of publication	Palladium catalysts for aerobic oxidative kinetic resolution of secondary alcohols based on mechanistic insight.
Authors of publication	Jensen, David R.; Sigman, Matthew S.
Journal of publication	Organic letters
Year of publication	2003
Journal volume	5
Journal issue	1
Pages of publication	63 - 65
a	21.5844 ± 0.0004 Å
b	21.5844 ± 0.0004 Å
c	17.3692 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	8092.1 ± 0.2 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0781
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1283
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	1507249.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507249.cif
53769	2012-04-20	cif/ Adding structures of 1507249 via cif-deposit CGI script.	1507249.cif