Crystallography Open Database

Information card for entry 4027506

Preview

Coordinates	4027506.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 N2 O3.5 Pd S2
Calculated formula	C16 H14 N2 O3.5 Pd S2
SMILES	[Pd]12(c3c(c4[n]1c(sc4)C)cccc3c1[n]2c(sc1)C)OC(=O)C.O.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	23.163 ± 0.005 Å
b	6.9651 ± 0.0014 Å
c	23.617 ± 0.005 Å
α	90°
β	118.15 ± 0.03°
γ	90°
Cell volume	3359.5 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.2588
Residual factor for significantly intense reflections	0.0796
Weighted residual factors for significantly intense reflections	0.1347
Weighted residual factors for all reflections included in the refinement	0.1783
Goodness-of-fit parameter for all reflections included in the refinement	0.928
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.	4027506.cif
102833	2014-02-24	cif/4 Fixing several formula and Z values.	4027506.cif
81588	2013-04-15	cif/ Adding structures of 4027506 via cif-deposit CGI script.	4027506.cif