Crystallography Open Database

Information card for entry 1552819

Preview

Coordinates	1552819.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H31 Cl N2 O4 Pd
Calculated formula	C33 H31 Cl N2 O4 Pd
SMILES	[Pd]1([N](=C2C(=[N]1c1cc(OC)cc(OC)c1)C1c3ccccc3C2c2ccccc12)c1cc(OC)cc(OC)c1)(Cl)C
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	11.3673 ± 0.0004 Å
b	12.5081 ± 0.0004 Å
c	20.9652 ± 0.0007 Å
α	90°
β	103.048 ± 0.003°
γ	90°
Cell volume	2903.94 ± 0.17 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.0424
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0687
Weighted residual factors for all reflections included in the refinement	0.0741
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
227456 (current)	2019-11-12	cif/ Adding structures of 1552819 via cif-deposit CGI script.	1552819.cif