Crystallography Open Database

Information card for entry 7113412

Preview

Coordinates	7113412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H62 Cl8 N2 O8 Pd2
Calculated formula	C56 H62 Cl8 N2 O8 Pd2
SMILES	C1(c2ccccc2C(c2ccc(cc2)OC)(c2ccc(cc2)OC)O1)=[N]([C@@H](C(C)C)CO)[Pd]1(Cl)[Cl][Pd]([N](=C2c3ccccc3C(c3ccc(cc3)OC)(c3ccc(cc3)OC)O2)[C@@H](C(C)C)CO)([Cl]1)Cl.C(Cl)Cl.C(Cl)Cl
Title of publication	Bidentate cycloimidate palladium complexes with aliphatic and aromatic anagostic bonds
Authors of publication	Stephan Scholer; Maike H. Wahl; Nicole I. C. Wurster; Arik Puls; Christof Hattig; Gerald Dyker
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	5909
a	9.80633 ± 0.00012 Å
b	13.99186 ± 0.00013 Å
c	22.0766 ± 0.0002 Å
α	90°
β	94.1682 ± 0.0011°
γ	90°
Cell volume	3021.09 ± 0.05 Å³
Cell temperature	106 ± 2 K
Ambient diffraction temperature	106.15 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0381
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180248 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/34.	7113412.cif
115017	2014-06-02	cif/ Adding structures of 7113409, 7113410, 7113411, 7113412 via cif-deposit CGI script.	7113412.cif