Crystallography Open Database

Information card for entry 1515029

Preview

Coordinates	1515029.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H29 I N4 O Pd S2
Calculated formula	C18 H29 I N4 O Pd S2
SMILES	c12cccc3C(=[S][Pd](SC\1=N/CCCC)(I)[n]23)NCCCC.CN(C)C=O
Title of publication	“Push effect” of sulfur coordination: promoting the breaking of C(sp2)‒I bond by pincer thioimido-Pd(ii) complexes
Authors of publication	Liu, Jing; Deng, Yi; Lin, Caitao; Lei, Aiwen
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	4
Pages of publication	1211
a	11.0114 ± 0.0018 Å
b	14.456 ± 0.003 Å
c	15.04 ± 0.003 Å
α	86.364 ± 0.003°
β	88.837 ± 0.003°
γ	84.021 ± 0.003°
Cell volume	2376 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0853
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1042
Weighted residual factors for all reflections included in the refinement	0.1193
Goodness-of-fit parameter for all reflections included in the refinement	0.956
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515029.cif
110844	2014-04-20	cif/ Adding structures of 1515029, 1515030 via cif-deposit CGI script.	1515029.cif