Crystallography Open Database

Information card for entry 4089642

Preview

Coordinates	4089642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 Br N2 O5 Pd
Calculated formula	C21 H23 Br N2 O5 Pd
SMILES	[Pd]1(/C(=C(\c2c(cccc2)CC(=[N]1O)C)C(=O)OC)C(=O)OC)([n]1ccc(cc1)C)Br
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	9.697 ± 0.003 Å
b	9.8 ± 0.003 Å
c	11.411 ± 0.003 Å
α	93.134 ± 0.004°
β	91.125 ± 0.004°
γ	99.336 ± 0.004°
Cell volume	1068 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0337
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0741
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	4089642.cif