Crystallography Open Database

Information card for entry 4307012

Preview

Coordinates	4307012.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ir-complex
Chemical name	Ir-complex
Formula	C28 H21 F4 Ir N4
Calculated formula	C28 H21 F4 Ir N4
SMILES	[Ir]12(C#N)(C#[N]C(C)(C)C)([n]3ccccc3c3c(cc(cc13)F)F)[n]1ccccc1c1c(cc(cc21)F)F
Title of publication	Blue Phosphorescence from Mixed Cyano-Isocyanide Cyclometalated Iridium(III) Complexes
Authors of publication	Kenneth Dedeian; Jianmin Shi; Eric Forsythe; David C. Morton; Peter Y. Zavalij
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	1603 - 1611
a	9.8934 ± 0.0003 Å
b	15.7855 ± 0.0004 Å
c	15.7627 ± 0.0004 Å
α	90°
β	90.837 ± 0.0011°
γ	90°
Cell volume	2461.43 ± 0.12 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
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	0.026
Residual factor for significantly intense reflections	0.021
Weighted residual factors for significantly intense reflections	0.0449
Weighted residual factors for all reflections included in the refinement	0.0472
Goodness-of-fit parameter for all reflections included in the refinement	1
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
179108 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/70.	4307012.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307012.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307012.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307012.cif