Crystallography Open Database

Information card for entry 1574091

Preview

Coordinates	1574091.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	str2238
Formula	C76 H55 B Cl F26 N7 O4 Pd
Calculated formula	C76 H55 B Cl F26 N7 O4 Pd
SMILES	[Pd]12([n]3c(N4C=1N(CCCC)C=C4)cc(N1C(=O)c4ccc5c6c4c(C1=O)ccc6C(=O)N(C5=O)C(CC)CC)cc3N1C=2N(CCCC)C=C1)Cl.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Fc1c(F)cccc1
Title of publication	Fluoride-induced redox-switchable behaviour of a palladium (II)/(IV) couple
Authors of publication	Martinez Vivas, Sebastian; Poyatos, Macarena; Peris, Eduardo
Journal of publication	Chemical Science
Year of publication	2025
a	13.7465 ± 0.0005 Å
b	13.7475 ± 0.0005 Å
c	21.0944 ± 0.0009 Å
α	72.438 ± 0.004°
β	78.222 ± 0.004°
γ	81.747 ± 0.003°
Cell volume	3706.2 ± 0.3 Å³
Cell temperature	200 ± 0.14 K
Ambient diffraction temperature	200 ± 0.14 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1109
Residual factor for significantly intense reflections	0.0799
Weighted residual factors for significantly intense reflections	0.2072
Weighted residual factors for all reflections included in the refinement	0.2348
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298337 (current)	2025-03-08	cif/ Adding structures of 1574089, 1574090, 1574091 via cif-deposit CGI script.	1574091.cif