Crystallography Open Database

Information card for entry 4029698

Preview

Coordinates	4029698.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H56 Cl2 N8 Pd
Calculated formula	C46 H50 Cl2 N8 Pd
Title of publication	Synthesis and structure of trans-bis(1,4-dimesityl-3-methyl-1,2,3-triazol-5-ylidene)palladium(II) dichloride and diacetate. Suzuki-Miyaura coupling of polybromoarenes with high catalytic turnover efficiencies.
Authors of publication	Shaik, Jeelani Basha; Ramkumar, Venkatachalam; Varghese, Babu; Sankararaman, Sethuraman
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2013
Journal volume	9
Pages of publication	698 - 704
a	14.7337 ± 0.0004 Å
b	14.7337 ± 0.0004 Å
c	43.098 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	9355.8 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	142
Hermann-Mauguin space group symbol	I 41/a c d :2
Hall space group symbol	-I 4bd 2c
Residual factor for all reflections	0.0762
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1366
Weighted residual factors for all reflections included in the refinement	0.1459
Goodness-of-fit parameter for all reflections included in the refinement	1.329
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
178475 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/96.	4029698.cif
120230	2014-07-14	cif/ Adding structures of 4029698 via cif-deposit CGI script.	4029698.cif