Crystallography Open Database

Information card for entry 1552820

Preview

Coordinates	1552820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H31 Cl5 N2 O2 Pd
Calculated formula	C33 H31 Cl5 N2 O2 Pd
SMILES	[Pd]1([N](=C2C(=[N]1c1ccc(OC)cc1)C1c3c(C2c2c1cccc2)cccc3)c1ccc(OC)cc1)(Cl)C.ClCCl.ClCCl
Title of publication	Enhancement on Alternating Copolymerization of Carbon Monoxide and Styrene by Dibenzobarrelene-Based α-Diimine Palladium Catalysts
Authors of publication	Xiao, Zefan; Zheng, Handou; Du, Cheng; Zhong, Liu; Liao, Heng; Gao, Jie; Gao, Haiyang; Wu, Qing
Journal of publication	Macromolecules
Year of publication	2018
Journal volume	51
Journal issue	22
Pages of publication	9110
a	9.908 ± 0.0007 Å
b	22.0742 ± 0.0018 Å
c	15.5558 ± 0.0014 Å
α	90°
β	99.976 ± 0.003°
γ	90°
Cell volume	3350.8 ± 0.5 Å³
Cell temperature	150 ± 0.02 K
Ambient diffraction temperature	150 ± 0.02 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.071
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1792
Weighted residual factors for all reflections included in the refinement	0.1912
Goodness-of-fit parameter for all reflections included in the refinement	0.941
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
227457 (current)	2019-11-12	cif/ Adding structures of 1552820 via cif-deposit CGI script.	1552820.cif