Crystallography Open Database

Information card for entry 4516692

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Coordinates	4516692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C124 H186 F24 Ir4 N12 O25 S8
Calculated formula	C124 H186 F24 Ir4 N12 O25 S8
Title of publication	Iridium-Catalyzed Direct C‒H Amination with Alkylamines: Facile Oxidative Insertion of Amino Group into Iridacycle
Authors of publication	Kim, Hyunwoo; Chang, Sukbok
Journal of publication	ACS Catalysis
Year of publication	2015
Journal volume	5
Journal issue	11
Pages of publication	6665
a	11.1326 ± 0.0005 Å
b	28.0168 ± 0.0014 Å
c	13.6059 ± 0.0006 Å
α	90°
β	96.8149 ± 0.0016°
γ	90°
Cell volume	4213.7 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0728
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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