Crystallography Open Database

Information card for entry 2021838

2021837 << 2021838 >> 2021839

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Structure parameters

Chemical name	[μ-5,20-dibenzyl-1,5,9,16,20,24-hexaazapentacyclo[22.6.1.1^9,16^.0^10,15^.0^25,30]dotriaconta-10(15),11,13,25(30),26,28-hexaene-31,32-diylidene]bis{bromido[(1,2,5,6-η)-cycloocta-1,5-diene]iridium(I)}
Formula	C56 H70 Br2 Ir2 N6
Calculated formula	C56 H70 Br2 Ir2 N6
Title of publication	Synthesis and structural characterization of iridium(I) complexes of 20-membered macrocyclic rings bearing chelating bis(N-heterocyclic carbene) ligands
Authors of publication	Thapa, Rajesh; Kilyanek, Stefan M.
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	12
a	12.6186 ± 0.0005 Å
b	27.239 ± 0.0011 Å
c	30.2461 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	10396.1 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1057
Residual factor for significantly intense reflections	0.0774
Weighted residual factors for significantly intense reflections	0.2145
Weighted residual factors for all reflections included in the refinement	0.2369
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
242994 (current)	2019-11-26	cif/ hkl/ Adding structures of 2021836, 2021837, 2021838 via cif-deposit CGI script.	2021838.cif 2021838.hkl