Crystallography Open Database

Information card for entry 4087809

Preview

Coordinates	4087809.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 F2 N2 O4 Pd2
Calculated formula	C22 H28 F2 N2 O4 Pd2
SMILES	c12ccc(cc1C[N](C)(C)[Pd]12[O]=C(O[Pd]2(c3ccc(cc3C[N]2(C)C)F)[O]=C(O1)C)C)F
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	17.47 ± 0.0004 Å
b	7.50467 ± 0.00016 Å
c	17.5432 ± 0.0003 Å
α	90°
β	92.9917 ± 0.0019°
γ	90°
Cell volume	2296.89 ± 0.08 Å³
Cell temperature	110.05 ± 0.1 K
Ambient diffraction temperature	110.05 ± 0.1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0577
Weighted residual factors for all reflections included in the refinement	0.0625
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	4087809.cif