Crystallography Open Database

Information card for entry 4074277

Preview

Coordinates	4074277.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 Br N S
Calculated formula	C14 H12 Br N S
SMILES	[Br-].s1c[n+](c2c1cccc2)Cc1ccccc1
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	8.2698 ± 0.0007 Å
b	12.2681 ± 0.001 Å
c	13.0713 ± 0.0011 Å
α	90°
β	103.714 ± 0.002°
γ	90°
Cell volume	1288.34 ± 0.19 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0329
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0652
Weighted residual factors for all reflections included in the refinement	0.0676
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	4074277.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074277.cif
48282	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4074277 via cif-deposit CGI script.	4074277.cif