Crystallography Open Database

Information card for entry 7026694

Preview

Coordinates	7026694.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H15 Br2 F4 Ir N2 O3
Calculated formula	C33 H15 Br2 F4 Ir N2 O3
SMILES	[Ir]12([n]3c4ccccc4oc3c3cc(F)cc(F)c13)([n]1c3ccccc3oc1c1cc(F)cc(F)c21)(c1cc(Br)cc(Br)c1)C#[O]
Title of publication	An 18+δ iridium dimer releasing metalloradicals spontaneously.
Authors of publication	Chen, Tsun-Ren; Lee, Hsiu-Pen; Chen, Jhy-Der; Chen, Kelvin H.-C.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	40
Pages of publication	9458 - 9461
a	14.5053 ± 0.0003 Å
b	12.1682 ± 0.0003 Å
c	16.3047 ± 0.0003 Å
α	90°
β	102.514 ± 0.002°
γ	90°
Cell volume	2809.47 ± 0.11 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0366
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0484
Weighted residual factors for all reflections included in the refinement	0.0494
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
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
179972 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/66.	7026694.cif
93565	2014-01-13	cif/ Adding structures of 7026692, 7026693, 7026694 via cif-deposit CGI script.	7026694.cif