Crystallography Open Database

Information card for entry 1552254

Preview

Coordinates	1552254.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H65 B F24 Ir N P2
Calculated formula	C67 H65 B F24 Ir N P2
SMILES	[IrH]12([P](Cc3c2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)[n]1ccccc1c1ccccc1.FC(F)(F)c1cc(cc(c1)[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)C(F)(F)F
Title of publication	Electrochemical C‒H Bond Activation via Cationic Iridium Hydride Pincer Complexes
Authors of publication	Lindley, Brian; Walden, Andrew G.; Brasacchio, Ann Marie; Casuras, Andrea; Lease, Nicholas; Chen, Chun-Hsing; Goldman, Alan S.; Miller, Alexander James Minden
Journal of publication	Chemical Science
Year of publication	2019
a	13.3252 ± 0.0003 Å
b	13.3891 ± 0.0003 Å
c	37.2399 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	6644.1 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for all reflections	0.1021
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1021
Goodness-of-fit parameter for all reflections included in the refinement	0.9984
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
217624 (current)	2019-08-21	cif/ Adding structures of 1552252, 1552253, 1552254 via cif-deposit CGI script.	1552254.cif