Crystallography Open Database

Information card for entry 7113410

Preview

Coordinates	7113410.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H32 Cl2 N2 O4 Pd
Calculated formula	C36 H32 Cl2 N2 O4 Pd
SMILES	c1ccc2C(OC(c3ccc(OC)cc3)(c3ccc(OC)cc3)c2c1)=[N]1[Pd]([n]2ccccc2OC[C@@H]1Cc1ccccc1)(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	10.08922 ± 0.00016 Å
b	15.4848 ± 0.0002 Å
c	21.0438 ± 0.0003 Å
α	90°
β	77.5137 ± 0.0015°
γ	90°
Cell volume	3209.9 ± 0.08 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110.15 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	0.024
Residual factor for significantly intense reflections	0.0219
Weighted residual factors for significantly intense reflections	0.0498
Weighted residual factors for all reflections included in the refinement	0.0509
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
193656 (current)	2017-03-04	cif/7: Fixing Z values and formulae	7113410.cif
180248	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.	7113410.cif
115017	2014-06-02	cif/ Adding structures of 7113409, 7113410, 7113411, 7113412 via cif-deposit CGI script.	7113410.cif