Crystallography Open Database

Information card for entry 1518674

Preview

Coordinates	1518674.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H71 Cl2 N3 Pd
Calculated formula	C75 H71 Cl2 N3 Pd
SMILES	[Pd](Cl)(Cl)([N](CC)(CC)CC)=C1N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1
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	12.3155 ± 0.0007 Å
b	15.9288 ± 0.0008 Å
c	19.2346 ± 0.001 Å
α	79.609 ± 0.004°
β	87.992 ± 0.004°
γ	81.295 ± 0.004°
Cell volume	3668.5 ± 0.3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0767
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1593
Weighted residual factors for all reflections included in the refinement	0.1685
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1518674.cif
133079	2015-03-06	cif/ Updating files of 1518674, 1518675 Original log message: Adding full bibliography for 1518674--1518675.cif.	1518674.cif
131212	2015-02-06	cif/ Adding structures of 1518674, 1518675 via cif-deposit CGI script.	1518674.cif