Crystallography Open Database

Information card for entry 7714446

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Coordinates	7714446.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H66 B2 F6 Ir2 N12 O2
Calculated formula	C60 H66 B2 F6 Ir2 N12 O2
Title of publication	CH Bond-activation in aromatic ketones mediated by Iridium-Tris(pyrazolyl) borate complexes
Authors of publication	Ortiz-Hernández, Mariana; Salazar, Verónica; Mendoza-Espinosa, Daniel; Gomez-Bonilla, Manuel Alejandro; Cristobal, Crispin; Ortega-Alfaro, M. Carmen; Suárez, Andrés; Sandoval-Chavez, Cesar
Journal of publication	Dalton Transactions
Year of publication	2023
a	8.8262 ± 0.0002 Å
b	24.3511 ± 0.0005 Å
c	15.4932 ± 0.0004 Å
α	90°
β	94.513 ± 0.002°
γ	90°
Cell volume	3319.59 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.0928
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
287529 (current)	2023-11-11	cif/ Adding structures of 7714446, 7714447 via cif-deposit CGI script.	7714446.cif