Crystallography Open Database

Information card for entry 4344601

Preview

Coordinates	4344601.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H58 B30 Cl4 Ir N3
Calculated formula	C41 H58 B30 Cl4 Ir N3
SMILES	[Ir]123([n]4c(c5c1ccc(c5)[C]1567[BH]89%10[CH]%11%121[BH]1%139[BH]9%14%11[BH]%11%15%16[BH]%175([BH]568[BH]6%11%17[BH]%1015[BH]%139%156)[BH]7%12%14%16)cccc4)([n]1c(c4c2ccc(c4)[C]2456[CH]789[BH]%10%115[BH]5%124[BH]4%132[BH]2%14%15[BH]%167([BH]78%11[BH]8%10%12[BH]542[BH]%14%1678)[BH]69%13%15)cccc1)[n]1c(c2c3ccc(c2)[C]2345[BH]678[BH]9%102[BH]2%113[CH]3%124[BH]4%13%11[BH]%11%102[BH]269[BH]697[BH]34([BH]%13%1126)[BH]58%129)cccc1.C(Cl)Cl.C(Cl)Cl
Title of publication	Homoleptic Tris-Cyclometalated Iridium Complexes with Substituted o-Carboranes: Green Phosphorescent Emitters for Highly Efficient Solution-Processed Organic Light-Emitting Diodes.
Authors of publication	Kim, Yejin; Park, Sunghee; Lee, Young Hoon; Jung, Jaehoon; Yoo, Seunghyup; Lee, Min Hyung
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	2
Pages of publication	909 - 917
a	13.622 ± 0.003 Å
b	29.108 ± 0.006 Å
c	29.17 ± 0.006 Å
α	90°
β	91.74 ± 0.03°
γ	90°
Cell volume	11561 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0345
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.0764
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.62998 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175523 (current)	2016-02-04	cif/ Adding structures of 4344601, 4344602 via cif-deposit CGI script.	4344601.cif