Crystallography Open Database

Information card for entry 1567429

Preview

Coordinates	1567429.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H12 Cl4 N8 Na2 O14 Pd
Calculated formula	C20 H12 Cl4 N8 Na2 O14 Pd
SMILES	c1(=O)c(cc(cn1[Pd](n1c(=O)c(cc(c1)Cl)N(=O)=O)(n1c(=O)c(cc(c1)Cl)N(=O)=O)n1c(=O)c(cc(c1)Cl)N(=O)=O)Cl)N(=O)=O.O.O.[Na+].[Na+]
Title of publication	Non-directed Pd-catalysed electrooxidative olefination of arenes
Authors of publication	Panja, Subir; Ahsan, Salman; Pal, Tanay; Kolb, Simon; Ali, Wajid; Sharma, Sulekha; Das, Chandan; Grover, Jagrit; Dutta, Arnab; Werz, Daniel B.; Paul, Amit; Maiti, Debabrata
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	32
Pages of publication	9432 - 9439
a	9.2426 ± 0.0006 Å
b	18.4473 ± 0.0014 Å
c	35.708 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	6088.3 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1709
Residual factor for significantly intense reflections	0.1177
Weighted residual factors for significantly intense reflections	0.2428
Weighted residual factors for all reflections included in the refinement	0.2701
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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
277652 (current)	2022-09-06	cif/ Updating files of 1567429 Original log message: Adding full bibliography for 1567429.cif.	1567429.cif
277083	2022-08-06	cif/ Adding structures of 1567429 via cif-deposit CGI script.	1567429.cif