Crystallography Open Database

Information card for entry 1513203

Preview

Coordinates	1513203.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H23 Cl P2 Pd S
Calculated formula	C12 H23 Cl P2 Pd S
SMILES	[Pd](Cl)([P](C)(C)C)([P](C)(C)C)Sc1ccccc1
Title of publication	Synthesis and structures of n1-allenyl and/or -propargyl Pd(II) complexes and their reactivity toward trimethylsilyl pseudohalides, organic thiols, and N-heterocyclic carbene ligands
Authors of publication	Yong-Joo Kim; Hyun-Kyung Kim; Jung-Hyun Lee; Zhen Nu Zheng; Soon W. Lee
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	398
Pages of publication	54 - 63
a	14.0682 ± 0.0006 Å
b	11.0519 ± 0.0004 Å
c	11.8852 ± 0.0005 Å
α	90°
β	107.039 ± 0.002°
γ	90°
Cell volume	1766.8 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.039
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0654
Weighted residual factors for all reflections included in the refinement	0.07
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	1513203.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1513203.cif
91892	2013-12-18	cif/ Adding structures of 1513203 via cif-deposit CGI script.	1513203.cif