Crystallography Open Database

Information card for entry 4086256

Preview

Coordinates	4086256.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H52 Cl2 N3 O3 P Pd
Calculated formula	C32 H52 Cl2 N3 O3 P Pd
SMILES	C1#[N][C@@H](C(C)(C)C)CO[P@](=O)(c2ccccc2)OC[C@H](C(C)(C)C)NC(=[Pd]1(Cl)Cl)N(C1CCCCC1)C1CCCCC1
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	9.56244 ± 0.00016 Å
b	17.22 ± 0.0003 Å
c	10.7458 ± 0.0002 Å
α	90°
β	95.6935 ± 0.0015°
γ	90°
Cell volume	1760.73 ± 0.05 Å³
Cell temperature	122.98 ± 0.17 K
Ambient diffraction temperature	122.98 ± 0.17 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
160426 (current)	2015-10-06	cif/ Adding structures of 4086256 via cif-deposit CGI script.	4086256.cif