Crystallography Open Database

Information card for entry 1518675

Preview

Coordinates	1518675.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(IMes)PdCl2(TEA)
Formula	C27 H39 Cl2 N3 Pd
Calculated formula	C27 H39 Cl2 N3 Pd
SMILES	[Pd](Cl)(Cl)([N](CC)(CC)CC)=C1N(c2c(cc(C)cc2C)C)C=CN1c1c(C)cc(C)cc1C
Title of publication	Room temperature, solventless telomerization of isoprene with alcohols using (N-heterocyclic carbene)‒palladium catalysts
Authors of publication	Maluenda, Irene; Chen, Ming-Tsz; Guest, Daniel; Mark Roe, S.; Turner, Michael L.; Navarro, Oscar
Journal of publication	Catal. Sci. Technol.
Year of publication	2015
Journal volume	5
Journal issue	3
Pages of publication	1447
a	35.0018 ± 0.0017 Å
b	11.2158 ± 0.0005 Å
c	15.2054 ± 0.001 Å
α	90°
β	111.789 ± 0.008°
γ	90°
Cell volume	5542.8 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0764
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	0.71075 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.	1518675.cif
133079	2015-03-06	cif/ Updating files of 1518674, 1518675 Original log message: Adding full bibliography for 1518674--1518675.cif.	1518675.cif
131212	2015-02-06	cif/ Adding structures of 1518674, 1518675 via cif-deposit CGI script.	1518675.cif