Crystallography Open Database

Information card for entry 1503326

Preview

Coordinates	1503326.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H28 Cl4 Pd
Calculated formula	C25 H28 Cl4 Pd
SMILES	[Pd]123(Cl)(Cl)[C]4(=[CH]1C[C@H]1[C@@H]4C[CH]2=[C]31c1cc(cc(c1)C)C)c1cc(cc(c1)C)C.ClCCl
Title of publication	Chiral diene as the ligand for the synthesis of axially chiral compounds via palladium-catalyzed Suzuki-Miyaura coupling reaction.
Authors of publication	Zhang, Shu-Sheng; Wang, Zhi-Qian; Xu, Ming-Hua; Lin, Guo-Qiang
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	23
Pages of publication	5546 - 5549
a	11.846 ± 0.0008 Å
b	13.2656 ± 0.0009 Å
c	15.6468 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2458.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0335
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.0757
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	1503326.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503326.cif
37201	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503326 via cif-deposit CGI script.	1503326.cif