Crystallography Open Database

Information card for entry 4087604

Preview

Coordinates	4087604.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[IrCp*PO(OEt)2NC8H9][BArCl4]
Formula	C46 H46 B Cl8 Ir N O3 P
Calculated formula	C46 H46 B Cl8 Ir N O3 P
SMILES	Clc1cc(cc(Cl)c1)[B-](c1cc(Cl)cc(Cl)c1)(c1cc(Cl)cc(Cl)c1)c1cc(Cl)cc(Cl)c1.[c]12([c]3([c]4([c]5([c]1(C)[Ir]12345[O]=P(N1c1c(cccc1C)C)(OCC)OCC)C)C)C)C
Title of publication	Reactivity of an Unsaturated Iridium(III) Phosphoramidate Complex, [Cp*Ir{κ2-N,O}][BArF4]
Authors of publication	Drover, Marcus W.; Johnson, Heather C.; Schafer, Laurel L.; Love, Jennifer A.; Weller, Andrew S.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	15
Pages of publication	3849
a	13.3463 ± 0.0001 Å
b	20.8617 ± 0.0002 Å
c	17.8625 ± 0.0002 Å
α	90°
β	94.8267 ± 0.0004°
γ	90°
Cell volume	4955.76 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	8
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	0.0642
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for all reflections	0.0762
Weighted residual factors for significantly intense reflections	0.0689
Weighted residual factors for all reflections included in the refinement	0.0762
Goodness-of-fit parameter for all reflections included in the refinement	0.9155
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
236869 (current)	2019-11-24	cif/ Adding structures of 4087604, 4087605, 4087606, 4087607 via cif-deposit CGI script.	4087604.cif