Crystallography Open Database

Information card for entry 4077288

Preview

Coordinates	4077288.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 I N3 O2 Pd
Calculated formula	C27 H24 I N3 O2 Pd
SMILES	[Pd]1([n]2c(c3[n]1cccc3)cccc2)(I)/C(=N/c1c(cccc1C)C)c1c(cccc1)OC(=O)C
Title of publication	Synthesis of Ortho-Palladated Phenol Derivatives. Study of Their Reactivity with Carbon Monoxide and Isonitriles
Authors of publication	Vicente, José; Abad, José-Antonio; Förtsch, Walter; Jones, Peter G.; Fischer, Axel K.
Journal of publication	Organometallics
Year of publication	2001
Journal volume	20
Journal issue	13
Pages of publication	2704
a	10.0568 ± 0.0008 Å
b	13.3006 ± 0.0012 Å
c	18.6197 ± 0.0016 Å
α	90°
β	103.876 ± 0.003°
γ	90°
Cell volume	2417.9 ± 0.4 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 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	0.0803
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
178661 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/72.	4077288.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077288.cif
54277	2012-04-24	cif/ Adding structures of 4077285, 4077286, 4077287, 4077288, 4077289, 4077290 via cif-deposit CGI script.	4077288.cif