Crystallography Open Database

Information card for entry 4074278

Preview

Coordinates	4074278.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 Br2 N2 O Pd S
Calculated formula	C17 H18 Br2 N2 O Pd S
SMILES	[Pd](Br)(Br)([O]=CN(C)C)=C1Sc2c(N1Cc1ccccc1)cccc2
Title of publication	Convenient Entry to Mono- and Dinuclear Palladium(II) Benzothiazolin-2-ylidene Complexes and Their Activities toward Heck Coupling
Authors of publication	Yen, Swee Kuan; Koh, Lip Lin; Hahn, F. Ekkehardt; Huynh, Han Vinh; Hor, T. S. Andy
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	21
Pages of publication	5105
a	8.8511 ± 0.0008 Å
b	12.6296 ± 0.0011 Å
c	16.9529 ± 0.0015 Å
α	90°
β	92.234 ± 0.002°
γ	90°
Cell volume	1893.7 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	7
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	0.0345
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0618
Weighted residual factors for all reflections included in the refinement	0.0643
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
178631 (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 4/07/42.	4074278.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074278.cif
48283	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4074278 via cif-deposit CGI script.	4074278.cif