Information card for entry 1507590

Structure parameters

• Formula: C37 H46 Cl4 N6 Rh2
• Calculated formula: C37 H46 Cl4 N6 Rh2
• SMILES: [Rh]123(Cl)(c4c(c5c([Rh]678(Cl)[CH]9=[CH]6CC[CH]7=[CH]8CC9)n(n[n+]5C)Cc5ccccc5)[n+](nn4Cc4ccccc4)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4.C(Cl)Cl
• Title of publication: Introducing Axial Chirality into Mesoionic 4,4'-Bis(1,2,3-triazole) Dicarbenes.
• Authors of publication: Aizpurua, Jesus M.; Sagartzazu-Aizpurua, Maialen; Monasterio, Zaira; Azcune, Itxaso; Mendicute, Claudio; Miranda, Jose I.; García-Lecina, Eva; Altube, Ainhoa; Fratila, Raluca M.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 1866 - 1868
• a: 11.2161 ± 0.0002 Å
• b: 11.3765 ± 0.0002 Å
• c: 16.423 ± 0.0004 Å
• α: 80.24 ± 0.004°
• β: 79.998 ± 0.002°
• γ: 65.672 ± 0.002°
• Cell volume: 1869.23 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No