Crystallography Open Database

Information card for entry 4331685

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Coordinates	4331685.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H74 F6 Ir N8 O2 P
Calculated formula	C72 H74 F6 Ir N8 O2 P
SMILES	c12ccccc1nc(c1c3c(cc(cc3)C)[Ir]34(c5c(c6c(nc7c(cccc7)[n]36)c3ccc(cc3)C)ccc(c5)C)([n]21)[n]1ccc(cc1c1cc(cc[n]41)C(=O)NCCCCCCCC)C(=O)NCCCCCCCC)c1ccc(cc1)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Using Substituted Cyclometalated Quinoxaline Ligands To Finely Tune the Luminescence Properties of Iridium(III) Complexes
Authors of publication	Emily E. Langdon-Jones; Andrew J. Hallett; Jack D. Routledge; David A. Crole; Benjamin D. Ward; James A. Platts; Simon J. A. Pope
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	448 - 456
a	13.5387 ± 0.0016 Å
b	17.488 ± 0.003 Å
c	19.205 ± 0.002 Å
α	69.57 ± 0.008°
β	70.153 ± 0.007°
γ	73.293 ± 0.007°
Cell volume	3933.6 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1363
Residual factor for significantly intense reflections	0.1045
Weighted residual factors for significantly intense reflections	0.2556
Weighted residual factors for all reflections included in the refinement	0.2783
Goodness-of-fit parameter for all reflections included in the refinement	0.84
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.	4331685.cif
97801	2014-01-29	cif/ Adding structures of 4331685 via cif-deposit CGI script.	4331685.cif