Crystallography Open Database

Information card for entry 4086811

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Structure parameters

Formula	C31 H40 Cl3 D F6 O6 P2 Pd
Calculated formula	C31 H40 Cl3 D F6 O6 P2 Pd
SMILES	c12ccccc1C[P]1(C(CC(=O)CC1(C)C)(C)C)[Pd](OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)[P]1(C2)C(CC(=O)CC1(C)C)(C)C.C(Cl)(Cl)(Cl)[2H]
Title of publication	Isomerizing Methoxycarbonylation of Alkenes to Esters Using a Bis(phosphorinone)xylene Palladium Catalyst
Authors of publication	Nobbs, James D.; Low, Choon Heng; Stubbs, Ludger P.; Wang, Cun; Drent, Eite; van Meurs, Martin
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	2
Pages of publication	391
a	11.475 ± 0.002 Å
b	16.524 ± 0.003 Å
c	19.999 ± 0.004 Å
α	90°
β	105.14 ± 0.03°
γ	90°
Cell volume	3660.4 ± 1.3 Å³
Cell temperature	140.15 K
Ambient diffraction temperature	140.15 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0514
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1259
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4086811.cif
193615	2017-03-04	cif/ Updating files of 4086811, 4086812 Original log message: Adding full bibliography for 4086811--4086812.cif.	4086811.cif
189501	2016-12-30	cif/ Adding structures of 4086811, 4086812 via cif-deposit CGI script.	4086811.cif