Crystallography Open Database

Information card for entry 7048197

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Structure parameters

Formula	C50 H65 Cl2 Ir2 N5
Calculated formula	C50 H65 Cl2 Ir2 N5
Title of publication	Metalation behavior of a bis-saturated NHC ligand with a flexible m-xylyl linker.
Authors of publication	Quezada-Miriel, Magdalena; Ochoa-Sanfelice, J Rubén; Mendoza-Tellez, Sebastian; Martinez-Otero, Diego; Asay, Matthew
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	48
Pages of publication	17382 - 17391
a	28.1877 ± 0.0007 Å
b	14.254 ± 0.0003 Å
c	11.8552 ± 0.0003 Å
α	90°
β	91.0523 ± 0.0011°
γ	90°
Cell volume	4762.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0203
Residual factor for significantly intense reflections	0.0201
Weighted residual factors for significantly intense reflections	0.0525
Weighted residual factors for all reflections included in the refinement	0.0526
Goodness-of-fit parameter for all reflections included in the refinement	1.108
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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