Information card for entry 4082052

Structure parameters

• Formula: C50 H58 Cl2 N4 O Rh2
• Calculated formula: C50 H58 Cl2 N4 O Rh2
• SMILES: [Rh]123(Cl)([CH]4=[CH]3CC[CH]2=[CH]1CC4)=C1N2c3c(N1Cc1ccc(cc1)CN1c4c(N(Cc5ccc(cc5)C2)C1=[Rh]125(Cl)[CH]6=[CH]2CC[CH]5=[CH]1CC6)cccc4)cccc3.CCOCC
• 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: 20.9457 ± 0.0003 Å
• b: 19.1797 ± 0.0004 Å
• c: 23.0383 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9255.2 ± 0.3 ų
• Cell temperature: 200.1 ± 0.3 K
• Ambient diffraction temperature: 200.1 ± 0.3 K
• Number of distinct elements: 6
• 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: 0.0749
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1862
• Weighted residual factors for all reflections included in the refinement: 0.2151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No