Crystallography Open Database

Information card for entry 4331628

Preview

Coordinates	4331628.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H47 B20 Ir N2 O2
Calculated formula	C33 H47 B20 Ir N2 O2
SMILES	[n]12c(c3c(cc([C]4567[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]%178%11[BH]8%11%14[BH]%144([C]59%178C)[BH]4%16%11[BH]5%12%15[BH]6%10%13[BH]7%1445)cc3)[Ir]341([O]=C(C)C=C(O3)C)[n]1c(c3c4cc([C]4567[BH]89%10[BH]%11%12%13[BH]%14%158[BH]8%16%12[BH]%12%17%11[BH]49%13[BH]46%17[BH]6%16%12[BH]9%158[BH]5%10%14[C]7469C)cc3)cccc1)cccc2
Title of publication	Phosphorescence Color Tuning of Cyclometalated Iridium Complexes byo-Carborane Substitution
Authors of publication	Taewon Kim; Hyungjun Kim; Kang Mun Lee; Yoon Sup Lee; Min Hyung Lee
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	160 - 168
a	12.7 ± 0.0005 Å
b	26.6401 ± 0.0009 Å
c	14.322 ± 0.0006 Å
α	90°
β	114.388 ± 0.002°
γ	90°
Cell volume	4413.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0789
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
179419 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/16.	4331628.cif
97756	2014-01-29	cif/ Adding structures of 4331628 via cif-deposit CGI script.	4331628.cif