Crystallography Open Database

Information card for entry 1540487

Preview

Coordinates	1540487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H51 Cl2 F6 N O3 P3 Pd
Calculated formula	C31 H51 Cl2 F6 N O3 P3 Pd
SMILES	[Pd]1([P](c2ccccc2P(=[O]1)(C(C)(C)C)C(C)(C)C)(C(C)C)C(C)C)(C(C(=O)OC)CC)[n]1ccccc1.[P](F)(F)(F)(F)(F)[F-].ClCCl
Title of publication	Ligand-controlled insertion regioselectivity accelerates copolymerisation of ethylene with methyl acrylate by cationic bisphosphine monoxide‒palladium catalysts
Authors of publication	Mitsushige, Yusuke; Carrow, Brad P.; Ito, Shingo; Nozaki, Kyoko
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	1
Pages of publication	737
a	8.2128 ± 0.0013 Å
b	22.725 ± 0.004 Å
c	20.504 ± 0.004 Å
α	90°
β	100.299 ± 0.0019°
γ	90°
Cell volume	3765.1 ± 1.2 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	8
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0269
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0569
Weighted residual factors for all reflections included in the refinement	0.0581
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175917 (current)	2016-02-04	cif/ Updating files of 1540485, 1540486, 1540487, 1540488, 1540489 Original log message: Adding full bibliography for 1540485--1540489.cif.	1540487.cif
169998	2015-11-04	cif/ Adding structures of 1540485, 1540486, 1540487, 1540488, 1540489 via cif-deposit CGI script.	1540487.cif