Crystallography Open Database

Information card for entry 4514615

Preview

Coordinates	4514615.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 N3 O Pd
Calculated formula	C20 H17 N3 O Pd
SMILES	[Pd]12([n]3c4c(N1C(=O)Cc1c(cccc21)C)cccc4ccc3)[N]#CC
Title of publication	Orthogonal Selectivity in C‒H Olefination: Synthesis of Branched Vinylarene with Unactivated Aliphatic Substitution
Authors of publication	Agasti, Soumitra; Mondal, Bhaskar; Achar, Tapas Kumar; Sinha, Soumya Kumar; Sarala Suseelan, Anjana; Szabo, Kalman J.; Schoenebeck, Franziska; Maiti, Debabrata
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	10
Pages of publication	9606
a	22.1057 ± 0.0008 Å
b	22.1057 ± 0.0008 Å
c	6.7305 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	2848.31 ± 0.19 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.0526
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0878
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
219801 (current)	2019-10-28	cif/ Adding structures of 4514615 via cif-deposit CGI script.	4514615.cif