Crystallography Open Database

Information card for entry 4087632

Preview

Coordinates	4087632.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H40 B10 Cl2 F4 Ir N2 P
Calculated formula	C32 H40 B10 Cl2 F4 Ir N2 P
SMILES	[Ir]123([P](C[C]4567[C]89%103[BH]3%114[BH]4%128[BH]8%139[BH]95%10[BH]5%10%13[BH]%13%128[BH]8%114[BH]463[BH]795[BH]%10%1384)(C(C)C)C(C)C)([n]3c(c4c2cc(cc4F)F)cccc3)[n]2c(c3c1cc(cc3F)F)cccc2.C(Cl)Cl
Title of publication	o-Carboranyl‒Phosphine as a New Class of Strong-Field Ancillary Ligand in Cyclometalated Iridium(III) Complexes: Toward Blue Phosphorescence
Authors of publication	Kim, Taewon; Lee, Junseong; Lee, Sang Uck; Lee, Min Hyung
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	14
Pages of publication	3455
a	10.4084 ± 0.0004 Å
b	10.7671 ± 0.0005 Å
c	18.4347 ± 0.0008 Å
α	98.289 ± 0.003°
β	90.279 ± 0.003°
γ	114.619 ± 0.003°
Cell volume	1853.68 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0639
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1425
Weighted residual factors for all reflections included in the refinement	0.1483
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
236890 (current)	2019-11-24	cif/ Adding structures of 4087631, 4087632 via cif-deposit CGI script.	4087632.cif