Crystallography Open Database

Information card for entry 7219597

7219596 << 7219597 >> 7219598

Preview

Coordinates	7219597.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 N4 O2.5 Pd
Calculated formula	C20 H17 N4 O2.5 Pd
SMILES	[Pd]12(c3ccccc3N=[N]1c1ccccc1[N]2=Nc1ccccc1)OC(=O)C.O
Title of publication	Insight into Luminescent Bisazoaromatic CNN Pincer Palladacycle: Synthesis, Structure, Electrochemistry and Some Catalytic Applications in C‒C Coupling
Authors of publication	Roy, Sima; Pramanik, Shuvam; Ghorui, Tapas; Pramanik, Kausikisankar
Journal of publication	RSC Adv.
Year of publication	2015
a	11.239 ± 0.0005 Å
b	22.3058 ± 0.001 Å
c	15.2021 ± 0.0007 Å
α	90°
β	104.171 ± 0.002°
γ	90°
Cell volume	3695.1 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0428
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0666
Weighted residual factors for all reflections included in the refinement	0.0745
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
182989 (current)	2016-05-17	Fixing some Z values and formulae	7219597.cif
180526	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/95.	7219597.cif
131977	2015-02-18	cif/ Adding structures of 7219596, 7219597, 7219598, 7219599, 7219600 via cif-deposit CGI script.	7219597.cif