Crystallography Open Database

Information card for entry 4027505

Preview

Coordinates	4027505.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 Br N2 O Pd S2
Calculated formula	C14 H13 Br N2 O Pd S2
SMILES	[Pd]12(c3c(c4csc(C)[n]14)cccc3c1csc(C)[n]21)Br.O
Title of publication	Suzuki-Miyaura Coupling of Aryl Iodides, Bromides, and Chlorides Catalyzed by Bis(thiazole) Pincer Palladium Complexes
Authors of publication	Qun-Li Luo; Jian-Ping Tan; Zhi-Fu Li; Wen-Hui Nan; Dong-Rong Xiao
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	8332 - 8337
a	7.648 ± 0.004 Å
b	18.045 ± 0.01 Å
c	11.434 ± 0.006 Å
α	90°
β	103.497 ± 0.007°
γ	90°
Cell volume	1534.4 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0887
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.1881
Weighted residual factors for all reflections included in the refinement	0.2041
Goodness-of-fit parameter for all reflections included in the refinement	1.341
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
178454 (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 4/02/75.	4027505.cif
81587	2013-04-15	cif/ Adding structures of 4027505 via cif-deposit CGI script.	4027505.cif