Crystallography Open Database

Information card for entry 4084802

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Coordinates	4084802.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H49 B Ir N5 O3
Calculated formula	C40 H49 B Ir N5 O3
Title of publication	Mixed N-Heterocyclic Carbene‒Bis(oxazolinyl)borato Rhodium and Iridium Complexes in Photochemical and Thermal Oxidative Addition Reactions
Authors of publication	Xu, Songchen; Manna, Kuntal; Ellern, Arkady; Sadow, Aaron D.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	23
Pages of publication	6840
a	9.9236 ± 0.0007 Å
b	12.0115 ± 0.0008 Å
c	18.2007 ± 0.0013 Å
α	102.554 ± 0.001°
β	105.587 ± 0.001°
γ	92.556 ± 0.001°
Cell volume	2027.5 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0217
Residual factor for significantly intense reflections	0.0194
Weighted residual factors for significantly intense reflections	0.0481
Weighted residual factors for all reflections included in the refinement	0.0497
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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