Crystallography Open Database

Information card for entry 4087697

Preview

Coordinates	4087697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H50 Cl3 D F6 O4 P2 Pd
Calculated formula	C29 H50 Cl3 D F6 O4 P2 Pd
SMILES	[Pd]1([P](C(C)(C)C)(C[C@@H]2CCCC[C@H]2C[P]1(C(C)(C)C)C(C)(C)C)C(C)(C)C)(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F.ClC(Cl)(Cl)[2H]
Title of publication	Palladium Complexes with Bulky Diphosphine Ligands as Highly Selective Catalysts for the Synthesis of (Bio-) Adipic Acid from Pentenoic Acid Mixtures.
Authors of publication	Low, Choon Heng; Nobbs, James D.; van Meurs, Martin; Stubbs, Ludger P.; Drent, Eite; Aitipamula, Srinivasulu; Pung, Michelle H. L.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	17
Pages of publication	4281
a	11.571 ± 0.002 Å
b	14.669 ± 0.003 Å
c	12.083 ± 0.002 Å
α	90°
β	115.56 ± 0.03°
γ	90°
Cell volume	1850.2 ± 0.7 Å³
Cell temperature	110.15 K
Ambient diffraction temperature	110.15 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0297
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0643
Weighted residual factors for all reflections included in the refinement	0.0645
Goodness-of-fit parameter for all reflections included in the refinement	1.149
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
236927 (current)	2019-11-24	cif/ Adding structures of 4087697, 4087698, 4087699, 4087700 via cif-deposit CGI script.	4087697.cif