Information card for entry 4515038

Structure parameters

• Formula: C71 H98 Cl4 N6 O Rh2
• Calculated formula: C71 H98 Cl4 N6 O Rh2
• SMILES: c1(c(COCc2c(n(c3c(cccc3C(C)C)C(C)C)n[n+]2c2c(cccc2C(C)C)C(C)C)[Rh]234([CH]5=[CH]2CC[CH]3=[CH]4CC5)Cl)[n+](c2c(cccc2C(C)C)C(C)C)nn1c1c(cccc1C(C)C)C(C)C)[Rh]123([CH]4=[CH]1CC[CH]2=[CH]3CC4)Cl.C(Cl)Cl
• Title of publication: Diverse Coordination Modes of Bidentate COC and Tridentate CNC Ligands Comprising 1,2,3-Triazol-5-ylidenes
• Authors of publication: Tolley, Lewis C.; Strydom, Ian; Louw, Wynand J.; Fernandes, Manuel A.; Bezuidenhout, Daniela I.; Guisado-Barrios, Gregorio
• Journal of publication: ACS Omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 6360
• a: 15.413 ± 0.0008 Å
• b: 35.913 ± 0.002 Å
• c: 15.0642 ± 0.0008 Å
• α: 90°
• β: 111.613 ± 0.001°
• γ: 90°
• Cell volume: 7752.2 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.0512
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No