Crystallography Open Database

Information card for entry 7131787

Preview

Coordinates	7131787.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H64 B F24 Ge Ir N2 O P2
Calculated formula	C61 H64 B F24 Ge Ir N2 O P2
SMILES	[Ir]12([Ge]3N(c4c(N3CCC[P]1(C(C)(C)C)C(C)(C)C)cccc4)CCC[P]2(C(C)(C)C)C(C)(C)C)C#[O].c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	A genuine germylene PGeP pincer ligand for formic acid dehydrogenation with iridium.
Authors of publication	Fernández-Buenestado, Marta; Somerville, Rosie J.; López-Serrano, Joaquín; Campos, Jesús
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
a	9.6734 ± 0.0005 Å
b	38.7728 ± 0.0017 Å
c	17.8177 ± 0.0008 Å
α	90°
β	91.653 ± 0.002°
γ	90°
Cell volume	6680 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	9
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	0.0831
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1172
Weighted residual factors for all reflections included in the refinement	0.1325
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
284559 (current)	2023-06-29	cif/ Adding structures of 7131786, 7131787, 7131788 via cif-deposit CGI script.	7131787.cif