Information card for entry 4082051

Structure parameters

• Formula: C52 H60 Cl6 Ir2 N4 O
• Calculated formula: C52 H60 Cl6 Ir2 N4 O2
• SMILES: [Ir]1234(Cl)(Cl)(=C5N6Cc7ccc(CN8c9ccccc9N(C8=[Ir]89%10%11(Cl)(Cl)[c]%12([c]9([c]8([c]%11([c]%10%12C)C)C)C)C)Cc8ccc(CN5c5ccccc65)cc8)cc7)[c]5([c]1([c]4([c]2([c]35C)C)C)C)C.ClCCl.OC.O
• Title of publication: Coordination Singularities of a Bis(p-xylyl)bis(benzimidazolylidene) Ligand and the Bis-iridium and -rhodium-Related Complexes
• Authors of publication: Ruiz-Botella, Sheila; Guisado-Barrios, Gregorio; Mata, José A.; Peris, Eduardo
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 21
• Pages of publication: 6613
• a: 21.3681 ± 0.0004 Å
• b: 14.0701 ± 0.0003 Å
• c: 18.2729 ± 0.0004 Å
• α: 90°
• β: 90.9727 ± 0.0019°
• γ: 90°
• Cell volume: 5493 ± 0.2 ų
• Cell temperature: 200.05 ± 0.1 K
• Ambient diffraction temperature: 200.05 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0589
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No