Crystallography Open Database

Information card for entry 4112693

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Coordinates	4112693.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H45 Cl2 Ir N4 O7 S2
Calculated formula	C48.01 H45.02 Cl2.02 Ir N4 O7 S2
Title of publication	Iridium Luminophore Complexes for Unimolecular Oxygen Sensors
Authors of publication	Maria C. DeRosa; Derek J. Hodgson; Gary D. Enright; Brian Dawson; Christopher E. B. Evans; Robert J. Crutchley
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	7619 - 7626
a	14.5249 ± 0.0009 Å
b	17.453 ± 0.0011 Å
c	22.1208 ± 0.0014 Å
α	90°
β	124.978 ± 0.001°
γ	90°
Cell volume	4594.8 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.0766
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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