Crystallography Open Database

Information card for entry 4083818

Preview

Coordinates	4083818.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H31 I O2 P2 Pd
Calculated formula	C18 H31 I O2 P2 Pd
SMILES	I[Pd]12[P](Oc3c2c(O[P]1(C(C)C)C(C)C)ccc3)(C(C)C)C(C)C
Title of publication	PCP Pincer Palladium Complexes and Their Catalytic Properties: Synthesis via the Electrophilic Ligand Introduction Route
Authors of publication	Kimura, Tsutomu; Uozumi, Yasuhiro
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	20
Pages of publication	4883
a	8.343 ± 0.002 Å
b	12.441 ± 0.003 Å
c	22.069 ± 0.005 Å
α	87.899 ± 0.005°
β	83.911 ± 0.005°
γ	82.008 ± 0.005°
Cell volume	2255.1 ± 0.9 Å³
Cell temperature	173.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.027
Weighted residual factors for all reflections included in the refinement	0.042
Goodness-of-fit parameter for all reflections included in the refinement	0.714
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4083818.cif
118756	2014-06-30	cif/ Adding structures of 4083814, 4083815, 4083816, 4083817, 4083818, 4083819, 4083820 via cif-deposit CGI script.	4083818.cif