Crystallography Open Database

Information card for entry 4067898

Preview

Coordinates	4067898.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H44 B Cl2 Ir N2 O2
Calculated formula	C48 H44 B Cl2 Ir N2 O2
SMILES	[Ir]123([n]4ccccc4c4c2cccc4)([n]2ccccc2c2c3cccc2)[O]=C(O1)c1ccc(B(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)cc1.C(Cl)Cl
Title of publication	Turning On MLCT Phosphorescence of Iridium(III)‒Borane Conjugates upon Fluoride Binding
Authors of publication	Vadavi, Ramesh S.; Kim, Hyungjun; Lee, Kang Mun; Kim, Taewon; Lee, Junseong; Lee, Yoon Sup; Lee, Min Hyung
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	1
Pages of publication	31
a	30.851 ± 0.003 Å
b	16.5998 ± 0.0016 Å
c	17.5738 ± 0.0017 Å
α	90°
β	99.866 ± 0.004°
γ	90°
Cell volume	8866.8 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.1505
Residual factor for significantly intense reflections	0.0716
Weighted residual factors for significantly intense reflections	0.151
Weighted residual factors for all reflections included in the refinement	0.1708
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
178569 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/78.	4067898.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067898.cif
38025	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4067898 via cif-deposit CGI script.	4067898.cif