Crystallography Open Database

Information card for entry 7036523

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Coordinates	7036523.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H34 Cl5 Ir N2 O3 S
Calculated formula	C25 H34 Cl5 Ir N2 O3 S
SMILES	[Ir]12345(Cl)(OS(=O)(=O)CN6C=5N(C=C6)c5c(cc(cc5C)C)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.C(Cl)Cl.C(Cl)Cl
Title of publication	Ruthenium(ii) and iridium(iii) complexes featuring NHC-sulfonate chelate.
Authors of publication	Rajaraman, A.; Sahoo, A. R.; Hild, F.; Fischmeister, C.; Achard, M.; Bruneau, C.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	40
Pages of publication	17467 - 17472
a	34.3418 ± 0.0014 Å
b	8.5744 ± 0.0003 Å
c	26.5125 ± 0.0009 Å
α	90°
β	128.42 ± 0.001°
γ	90°
Cell volume	6116.5 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0369
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0636
Weighted residual factors for all reflections included in the refinement	0.0663
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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