Crystallography Open Database

Information card for entry 1564310

Preview

Coordinates	1564310.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18.5 H27 Cl2 N3 O Pd
Calculated formula	C18.5 H27 Cl2 N3 O Pd
SMILES	[Pd]12(=C3N(C=CN3c3cc(C)cc(c3O1)C(C)(C)C)CC[N]2(C)C)Cl.ClCCl
Title of publication	Homo- and copolymerization of norbornene using tridentate IzQO palladium catalysts with dimethylaminoethyl as a side arm
Authors of publication	Dong, Jie; Wang, Baiquan
Journal of publication	Polymer Chemistry
Year of publication	2021
Journal volume	12
Journal issue	32
Pages of publication	4736 - 4747
a	9.5481 ± 0.0005 Å
b	15.1927 ± 0.0007 Å
c	15.9838 ± 0.0008 Å
α	62.136 ± 0.005°
β	84.247 ± 0.004°
γ	84.451 ± 0.004°
Cell volume	2036.2 ± 0.2 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0916
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation probe	x-ray
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
275434 (current)	2022-05-16	cif/1 Fixing some Z values and formulae	1564310.cif
268963	2021-09-06	cif/ Updating files of 1564310, 1564311, 1564312 Original log message: Adding full bibliography for 1564310--1564312.cif.	1564310.cif
267883	2021-08-01	cif/ Adding structures of 1564310, 1564311, 1564312 via cif-deposit CGI script.	1564310.cif