Crystallography Open Database

Information card for entry 4089640

Preview

Coordinates	4089640.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 Br N2 O Pd
Calculated formula	C15 H15 Br N2 O Pd
SMILES	[Pd]12(Br)[N](=C(Cc3c2cccc3)C)OCc2[n]1cccc2
Title of publication	Cyclopalladated Complexes Derived from Phenylacetone Oxime. Insertion Reactions of Carbon Monoxide, Isocyanides, and Alkynes. Novel Amidines of the Isoquinoline Series
Authors of publication	Abellán-López, Antonio; Chicote, María-Teresa; Bautista, Delia; Vicente, José
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	24
Pages of publication	7612
a	23.294 ± 0.009 Å
b	9.519 ± 0.004 Å
c	15.175 ± 0.006 Å
α	90°
β	119.701 ± 0.006°
γ	90°
Cell volume	2923 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.041
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0802
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
243712 (current)	2019-11-26	cif/ Adding structures of 4089637, 4089638, 4089639, 4089640, 4089641, 4089642, 4089643 via cif-deposit CGI script.	4089640.cif