Crystallography Open Database

Information card for entry 4087813

Preview

Coordinates	4087813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 Cl2 F4 N2 Pd
Calculated formula	C18 H22 Cl2 F4 N2 Pd
SMILES	C[N](C)(Cc1c(ccc(c1)F)F)[Pd](Cl)([N](C)(C)Cc1c(ccc(c1)F)F)Cl
Title of publication	The Role of Fluorine Substituents in the Regioselectivity of Intramolecular C‒H Bond Functionalization of Benzylamines at Palladium(II)
Authors of publication	Milani, Jessica; Pridmore, Natalie E.; Whitwood, Adrian C.; Fairlamb, Ian J. S.; Perutz, Robin N.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	17
Pages of publication	4376
a	8.826 ± 0.0002 Å
b	11.8134 ± 0.0002 Å
c	10.03 ± 0.0002 Å
α	90°
β	108.378 ± 0.003°
γ	90°
Cell volume	992.44 ± 0.04 Å³
Cell temperature	110.05 ± 0.1 K
Ambient diffraction temperature	110.05 ± 0.1 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	0.0294
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0508
Weighted residual factors for all reflections included in the refinement	0.055
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
237013 (current)	2019-11-24	cif/ Adding structures of 4087802, 4087803, 4087804, 4087805, 4087806, 4087807, 4087808, 4087809, 4087810, 4087811, 4087812, 4087813 via cif-deposit CGI script.	4087813.cif