Crystallography Open Database

Information card for entry 1517160

Preview

Coordinates	1517160.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42.5 H53.5 Cl3 N4 O0.25 Pd S2
Calculated formula	C42.5 H52 Cl3 N4 O0.25 Pd S2
Title of publication	Sterically bulky thioureas as air- and moisture-stable ligands for pd-catalyzed Heck reactions of aryl halides.
Authors of publication	Yang, Dan; Chen, Ying-Chun; Zhu, Nian-Yong
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	10
Pages of publication	1577 - 1580
a	21.56 ± 0.004 Å
b	31.285 ± 0.006 Å
c	27.132 ± 0.005 Å
α	90°
β	97.14 ± 0.03°
γ	90°
Cell volume	18159 ± 6 Å³
Cell temperature	253 ± 2 K
Ambient diffraction temperature	253 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1884
Residual factor for significantly intense reflections	0.0806
Weighted residual factors for significantly intense reflections	0.2247
Weighted residual factors for all reflections included in the refinement	0.2675
Goodness-of-fit parameter for all reflections included in the refinement	0.879
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1517160.cif
120428	2014-07-15	cif/ Adding structures of 1517160 via cif-deposit CGI script.	1517160.cif