Crystallography Open Database

Information card for entry 7712055

7712054 << 7712055 >> 7712056

Preview

Coordinates	7712055.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H31 Cl5 F12 Ir N O2 P2
Calculated formula	C47 H31 Cl5 F12 Ir N O2 P2
SMILES	[Ir]123(Cl)([P](Oc4[n]2c(O[P]1(c1c(cccc1)C(F)(F)F)c1ccccc1C(F)(F)F)ccc4)(c1ccccc1C(F)(F)F)c1c(C(F)(F)F)cccc1)c1ccccc1c1c3cccc1.ClCCl.ClCCl
Title of publication	Iridium complexes of an <i>ortho</i>-trifluoromethylphenyl substituted PONOP pincer ligand.
Authors of publication	Poole, Ethan W.; Bustos, Itxaso; Hood, Thomas M.; Smart, Jennifer E.; Chaplin, Adrian B.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	4
Pages of publication	1096 - 1104
a	11.7656 ± 0.0003 Å
b	12.2782 ± 0.0002 Å
c	17.0512 ± 0.0003 Å
α	105.46 ± 0.0016°
β	96.9097 ± 0.0019°
γ	95.2546 ± 0.0018°
Cell volume	2337.09 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0359
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
283274 (current)	2023-05-05	cif/ Updating files of 7712055, 7712056, 7712057, 7712058, 7712059 Original log message: Adding full bibliography for 7712055--7712059.cif.	7712055.cif
280134	2023-01-06	cif/ Adding structures of 7712055, 7712056, 7712057, 7712058, 7712059 via cif-deposit CGI script.	7712055.cif