Crystallography Open Database

Information card for entry 4001663

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Coordinates	4001663.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H25 F4 Ir N4 O6
Calculated formula	C34 H25 F4 Ir N4 O6
SMILES	[Ir]123(OC(=O)c4[n]1ccc(N(C)C)c4)([n]1ccccc1c1c(F)c(c(F)cc21)C(=O)OC)[n]1c(c2c3cc(F)c(c2F)C(=O)OC)cccc1
Title of publication	Nanocomposites Containing Neutral Blue Emitting Cyclometalated Iridium(III) Emitters for Oxygen Sensing
Authors of publication	Marín-Suárez, Marta; Curchod, Basile F. E.; Tavernelli, Ivano; Rothlisberger, Ursula; Scopelliti, Rosario; Jung, Il; Di Censo, Davide; Grätzel, Michael; Fernández-Sánchez, Jorge Fernando; Fernández-Gutiérrez, Alberto; Nazeeruddin, Md. Khaja; Baranoff, Etienne
Journal of publication	Chemistry of Materials
Year of publication	2012
Journal volume	24
Journal issue	12
Pages of publication	2330
a	22.152 ± 0.004 Å
b	9.7488 ± 0.0014 Å
c	17.9625 ± 0.0018 Å
α	90°
β	97.127 ± 0.011°
γ	90°
Cell volume	3849.1 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0596
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1321
Weighted residual factors for all reflections included in the refinement	0.1344
Goodness-of-fit parameter for all reflections included in the refinement	1.186
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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