Crystallography Open Database

Information card for entry 4068599

Preview

Coordinates	4068599.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 O S
Calculated formula	C15 H12 O S
Title of publication	Heteroaromatic Analogues of Dibenzylideneacetone (dba) and Pd02(het-dba)3Complexes: Effect of a Thienyl Moiety on the Reactivity of Pd0(η2-thn-dba)(PPh3)2/Pd0(PPh3)2(n= 1 or 2) and Pd0(η2-th2-dba)(dppe)/Pd0(dppe) in Oxidative Addition Reactions with Iodobenzene
Authors of publication	Sehnal, Petr; Taghzouti, Hanaa; Fairlamb, Ian J. S.; Jutand, Anny; Lee, Adam F.; Whitwood, Adrian C.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	3
Pages of publication	824
a	26.883 ± 0.006 Å
b	5.7764 ± 0.0011 Å
c	8.0092 ± 0.0016 Å
α	90°
β	107.304 ± 0.006°
γ	90°
Cell volume	1187.4 ± 0.4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0648
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1178
Weighted residual factors for all reflections included in the refinement	0.1223
Goodness-of-fit parameter for all reflections included in the refinement	1.16
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178575 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/85.	4068599.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068599.cif
39895	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068598, 4068599 via cif-deposit CGI script.	4068599.cif