Crystallography Open Database

Information card for entry 1559041

Preview

Coordinates	1559041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 Cl N2 Pd
Calculated formula	C18 H17 Cl N2 Pd
SMILES	C[Pd]1([N](=C(c2cccc[n]12)C)c1cccc2ccccc12)Cl
Title of publication	Pd-Catalyzed CO/Vinyl Arene Copolymerization: when the Stereochemistry is Controlled by the Comonomer
Authors of publication	Dall’Anese, Anna; Fiorindo, Mattia; Olivieri, Diego; Carfagna, Carla; Balducci, Gabriele; Alessio, Enzo; Durand, Jérôme; Milani, Barbara
Journal of publication	Macromolecules
Year of publication	2020
Journal volume	53
Journal issue	18
Pages of publication	7783 - 7794
a	12.9481 ± 0.0005 Å
b	12.0822 ± 0.0003 Å
c	11.108 ± 0.0005 Å
α	90°
β	114.126 ± 0.005°
γ	90°
Cell volume	1585.96 ± 0.12 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
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	0.0378
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0509
Weighted residual factors for all reflections included in the refinement	0.0551
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
257167 (current)	2020-10-04	cif/ Updating files of 1559040, 1559041, 1559042, 1559043, 1559044, 1559045 Original log message: Adding full bibliography for 1559040--1559045.cif.	1559041.cif
256323	2020-09-11	cif/ Adding structures of 1559041 via cif-deposit CGI script.	1559041.cif