Crystallography Open Database

Information card for entry 1556310

Preview

Coordinates	1556310.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32 Cl O4 P Pd
Calculated formula	C22 H32 Cl O4 P Pd
SMILES	[Pd]12(Cl)([P]3([C@]4(O[C@]5(C[C@@]3(O[C@@](C4)(O5)C)C)C)C)Oc3c(cc(cc3C)C)C)C[CH]1=[CH2]2.[Pd]12(Cl)([P]3([C@@]4(O[C@@]5(C[C@]3(O[C@](C4)(O5)C)C)C)C)Oc3c(cc(cc3C)C)C)C[CH]1=[CH2]2
Title of publication	Application of palladium (trioxo-adamantyl cage phosphine)chloride complexes as catalysts for the alkoxycarbonylation of styrene; Pd catalysed tert-butoxycarbonylation of styrene
Authors of publication	Fuentes, José A.; Slawin, Alexandra M. Z.; Clarke, Matthew L.
Journal of publication	Catalysis Science & Technology
Year of publication	2012
Journal volume	2
Journal issue	4
Pages of publication	715
a	9.552 ± 0.003 Å
b	15.094 ± 0.004 Å
c	16.038 ± 0.004 Å
α	90°
β	100.126 ± 0.007°
γ	90°
Cell volume	2276.3 ± 1.1 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.0455
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
244206 (current)	2019-11-28	cif/ Adding structures of 1556309, 1556310 via cif-deposit CGI script.	1556310.cif