Crystallography Open Database

Information card for entry 1505303

Preview

Coordinates	1505303.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H36 Cl2 I2 N4 Pd
Calculated formula	C37 H36 Cl2 I2 N4 Pd
SMILES	[Pd]1(I)(I)=C2N(c3ccccc3N2c2ccc3CCCCc3c2c2c(N3C=1N(c1ccccc31)C)ccc1CCCCc21)C.ClCCl
Title of publication	Axially chiral NHC-Pd(II) complexes in the oxidative kinetic resolution of secondary alcohols using molecular oxygen as a terminal oxidant.
Authors of publication	Chen, Tao; Jiang, Jia-Jun; Xu, Qin; Shi, Min
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	5
Pages of publication	865 - 868
a	12.8832 ± 0.0008 Å
b	14.0578 ± 0.0009 Å
c	20.2839 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3673.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0741
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1246
Weighted residual factors for all reflections included in the refinement	0.1327
Goodness-of-fit parameter for all reflections included in the refinement	0.947
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.	1505303.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505303.cif
45499	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505303 via cif-deposit CGI script.	1505303.cif