Crystallography Open Database

Information card for entry 1540489

Preview

Coordinates	1540489.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H44 F12 N O3 P3 Pd
Calculated formula	C38 H44 F12 N O3 P3 Pd
SMILES	[Pd]1([P](c2ccccc2P(=[O]1)(C(C)(C)C)C(C)(C)C)(c1c(cccc1)C(F)(F)F)c1c(cccc1)C(F)(F)F)([n]1ccccc1)C(CC)C(=O)OC.[P](F)(F)(F)(F)(F)[F-]
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	14.361 ± 0.003 Å
b	22.678 ± 0.005 Å
c	25.532 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	8315 ± 3 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.09
Residual factor for significantly intense reflections	0.083
Weighted residual factors for significantly intense reflections	0.1731
Weighted residual factors for all reflections included in the refinement	0.177
Goodness-of-fit parameter for all reflections included in the refinement	1.306
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1540489.cif
169998	2015-11-04	cif/ Adding structures of 1540485, 1540486, 1540487, 1540488, 1540489 via cif-deposit CGI script.	1540489.cif