Crystallography Open Database

Information card for entry 1513763

Preview

Coordinates	1513763.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H35 Cl N2 Pd
Calculated formula	C35 H35 Cl N2 Pd
SMILES	[Pd]1([N](=C2C(=[N]1c1c(cc(cc1C)C)C)C1c3ccccc3C2c2c1cccc2)c1c(cc(cc1C)C)C)(Cl)C
Title of publication	Substituent effects and activation mechanism of norbornene polymerization catalyzed by three-dimensional geometry α-diimine palladium complexes
Authors of publication	Huo, Ping; Liu, Wanyun; He, Xiaohui; Wei, Zhenhong; Chen, Yiwang
Journal of publication	Polymer Chemistry
Year of publication	2014
Journal volume	5
Journal issue	4
Pages of publication	1210
a	12.0765 ± 0.001 Å
b	19.5745 ± 0.0017 Å
c	12.7667 ± 0.0011 Å
α	90°
β	90.899 ± 0.001°
γ	90°
Cell volume	3017.6 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0367
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	1513763.cif
105770	2014-03-12	cif/ Adding structures of 1513762, 1513763, 1513764 via cif-deposit CGI script.	1513763.cif