Crystallography Open Database

Information card for entry 7039634

Preview

Coordinates	7039634.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H33 I2 N3 O3 Pd Si
Calculated formula	C19 H33 I2 N3 O3 Pd Si
SMILES	[Pd](I)(I)([n]1ccc(cc1)C)=C1N(C=CN1C)CCC[Si](OCC)(OCC)OCC
Title of publication	Magnetically recoverable catalysts based on mono- or bis-(NHC) complexes of palladium for the Suzuki-Miyaura reaction in aqueous media: two NHC-Pd linkages are better than one.
Authors of publication	Martínez-Olid, Francisco; Andrés, Román; de Jesús, Ernesto; Flores, Juan C.; Gómez-Sal, Pilar; Heuzé, Karine; Vellutini, Luc
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	29
Pages of publication	11633 - 11638
a	8.9025 ± 0.0013 Å
b	10.7384 ± 0.001 Å
c	15.224 ± 0.004 Å
α	87.238 ± 0.016°
β	89.8 ± 0.02°
γ	70.189 ± 0.011°
Cell volume	1367.5 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0902
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0802
Weighted residual factors for all reflections included in the refinement	0.0956
Goodness-of-fit parameter for all reflections included in the refinement	0.944
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
185477 (current)	2016-08-07	cif/ Updating files of 7039634 Original log message: Adding full bibliography for 7039634.cif.	7039634.cif
183893	2016-06-24	cif/ Adding structures of 7039634 via cif-deposit CGI script.	7039634.cif