Crystallography Open Database

Information card for entry 1513204

Preview

Coordinates	1513204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H52 Cl N2 P Pd
Calculated formula	C39 H52 Cl N2 P Pd
SMILES	[Pd](Cl)([P](C)(C)C)(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)CC#Cc1ccccc1
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	12.7346 ± 0.0003 Å
b	15.8979 ± 0.0003 Å
c	19.299 ± 0.0004 Å
α	90°
β	98.601 ± 0.001°
γ	90°
Cell volume	3863.21 ± 0.14 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.0821
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	1513204.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1513204.cif
91893	2013-12-18	cif/ Adding structures of 1513204 via cif-deposit CGI script.	1513204.cif