Crystallography Open Database

Information card for entry 1540485

Preview

Coordinates	1540485.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H39 Cl O3 P2 Pd
Calculated formula	C29 H39 Cl O3 P2 Pd
SMILES	[Pd]1(C)(Cl)[P](c2ccccc2P(=[O]1)(C(C)(C)C)C(C)(C)C)(c1c(cccc1)OC)c1c(cccc1)OC
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	10.278 ± 0.002 Å
b	15.524 ± 0.004 Å
c	18.474 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2947.6 ± 1.1 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.1027
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	1540485.cif
169998	2015-11-04	cif/ Adding structures of 1540485, 1540486, 1540487, 1540488, 1540489 via cif-deposit CGI script.	1540485.cif