Crystallography Open Database

Information card for entry 1559045

Preview

Coordinates	1559045.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 Cl3 N2 Pd
Calculated formula	C18 H17 Cl3 N2 Pd
SMILES	[Pd]1([N](=Cc2[n]1cccc2)c1cc2c(cc1)cccc2)(C)Cl.C(Cl)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	7.516 ± 0.01 Å
b	12.357 ± 0.004 Å
c	19.84 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1843 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.086
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.7 Å
Diffraction radiation type	synchrotron
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.	1559045.cif
256327	2020-09-11	cif/ Adding structures of 1559045 via cif-deposit CGI script.	1559045.cif