Crystallography Open Database

Information card for entry 4513974

Preview

Coordinates	4513974.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H37 Cl O P2 Pd
Calculated formula	C45 H37 Cl O P2 Pd
SMILES	[Pd]123(Cl)([P](c4c(Oc5c([P]1(c1ccccc1)c1ccccc1)cccc5)cccc4)(c1ccccc1)c1ccccc1)C[CH]2=[CH]3c1ccccc1
Title of publication	Palladium Precatalysts for Decarbonylative Dehydration of Fatty Acids to Linear Alpha Olefins
Authors of publication	Chatterjee, Anamitra; Hopen Eliasson, Sondre H.; Törnroos, Karl W.; Jensen, Vidar R.
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	11
Pages of publication	7784
a	11.0213 ± 0.0018 Å
b	23.615 ± 0.004 Å
c	16.094 ± 0.003 Å
α	90°
β	105.537 ± 0.002°
γ	90°
Cell volume	4035.7 ± 1.2 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
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	0.0569
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1045
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
188906 (current)	2016-12-05	cif/ Updating files of 4513974 Original log message: Adding full bibliography for 4513974.cif.	4513974.cif
187397	2016-10-19	cif/ Adding structures of 4513974 via cif-deposit CGI script.	4513974.cif