Crystallography Open Database

Information card for entry 7243964

Preview

Coordinates	7243964.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 Br2 N4 Pd
Calculated formula	C17 H16 Br2 N4 Pd
SMILES	[Pd](Br)(Br)([n]1ccccc1)=C1N(C=CN1Cc1ccccc1C#N)C
Title of publication	C(acyl)–C(sp2) and C(sp2)–C(sp2) Suzuki–Miyaura cross-coupling reactions using nitrile-functionalized NHC palladium complexes
Authors of publication	Çakır, Sinem; Kavukcu, Serdar Batıkan; Karabıyık, Hande; Rethinam, Senthil; Türkmen, Hayati
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	60
Pages of publication	37684 - 37699
a	7.4786 ± 0.0009 Å
b	11.0996 ± 0.0011 Å
c	11.7959 ± 0.0016 Å
α	90.731 ± 0.01°
β	100.478 ± 0.01°
γ	106.482 ± 0.01°
Cell volume	921.1 ± 0.2 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1117
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.2259
Weighted residual factors for all reflections included in the refinement	0.2555
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
270848 (current)	2021-11-24	cif/ Adding structures of 7243963, 7243964, 7243965 via cif-deposit CGI script.	7243964.cif