Crystallography Open Database

Information card for entry 4086257

Preview

Coordinates	4086257.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H57 Cl2 N4 O4 P Pd
Calculated formula	C32 H57 Cl2 N4 O4 P Pd
SMILES	c1(ccccc1)[P@]1(=O)OC[C@H](C(C)(C)C)NC(N2CCCC2)=[Pd](=C(N[C@@H](C(C)(C)C)CO1)N1CCCC1)(Cl)Cl.CCOCC
Title of publication	Synthesis of New Chiral Bidentate Isonitrile‒Acyclic Diaminocarbene Palladium(II) Compounds and Their Catalytic Activity
Authors of publication	Knorn, Matthias; Lutsker, Eugen; Reiser, Oliver
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	18
Pages of publication	4515
a	13.9031 ± 0.0003 Å
b	16.1632 ± 0.0004 Å
c	16.5945 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3729.09 ± 0.15 Å³
Cell temperature	123 ± 0.1 K
Ambient diffraction temperature	123 ± 0.1 K
Number of distinct elements	7
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	0.0529
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1296
Weighted residual factors for all reflections included in the refinement	0.1342
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
160427 (current)	2015-10-06	cif/ Adding structures of 4086257 via cif-deposit CGI script.	4086257.cif