Crystallography Open Database

Information card for entry 4087631

Preview

Coordinates	4087631.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H42 B10 Ir N2 P
Calculated formula	C31 H42 B10 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(c4c1cccc4)cccc3)[n]1c(c3c2cccc3)cccc1
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	17.4714 ± 0.0007 Å
b	19.2175 ± 0.0007 Å
c	19.9534 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	6699.5 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0455
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0677
Weighted residual factors for all reflections included in the refinement	0.0713
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	4087631.cif