Crystallography Open Database

Information card for entry 4331884

Preview

Coordinates	4331884.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H28 N3 O3.5 Pd
Calculated formula	C17 H28 N3 O3.5 Pd
SMILES	[Pd]12([N](Cc3c2c(ccc3)C[N]1(C)C)(C)C)n1ccc(=O)cc1.O.O.O
Title of publication	Hydroxy- and Mercaptopyridine Pincer Platinum and Palladium Complexes Generated by Silver-Free Halide Abstraction
Authors of publication	Chuchuryukin, Alexey V.; Chase, Preston A.; Mills, Allison M.; Lutz, Martin; Spek, Anthony L.; van Klink, Gerard P. M.; van Koten, Gerard
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	5
Pages of publication	2045 - 2054
a	8.9685 ± 0.0004 Å
b	10.3356 ± 0.0006 Å
c	20.2901 ± 0.0011 Å
α	85.786 ± 0.005°
β	87.66 ± 0.004°
γ	88.475 ± 0.004°
Cell volume	1873.61 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0266
Residual factor for significantly intense reflections	0.0202
Weighted residual factors for significantly intense reflections	0.0469
Weighted residual factors for all reflections included in the refinement	0.0491
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
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.	4331884.cif
97949	2014-01-29	cif/ Adding structures of 4331881, 4331882, 4331883, 4331884, 4331885, 4331886, 4331887 via cif-deposit CGI script.	4331884.cif