Crystallography Open Database

Information card for entry 4105925

Preview

Coordinates	4105925.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42.24 H42.1 Cl2.14 Ir N2 O5.62 S
Calculated formula	C42.24 H42.1 Cl2.14 Ir N2 O5.62 S
Title of publication	Emissive Metallomesogens Based on 2-Phenylpyridine Complexes of Iridium(III)
Authors of publication	Amedeo Santoro; Anton M. Prokhorov; Valery N. Kozhevnikov; Adrian C. Whitwood; Bertrand Donnio; J. A. Gareth Williams; Duncan W. Bruce
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	5248 - 5251
a	28.8523 ± 0.0015 Å
b	17.1852 ± 0.0009 Å
c	15.6207 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	7745.3 ± 0.7 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0487
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.0756
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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