Information card for entry 4131946

Structure parameters

• Formula: C20 H16 Br3 N4 Ru
• Calculated formula: C20 H16 Br3 N4 Ru
• SMILES: Br[Ru]12([n]3ccccc3c3cccc[n]13)([n]1ccccc1c1cccc[n]21)Br.[Br-]
• Title of publication: Unified Total Synthesis of Pyrroloazocine Indole Alkaloids Sheds Light on Their Biosynthetic Relationship.
• Authors of publication: Miloserdov, Fedor M.; Kirillova, Mariia S.; Muratore, Michael E.; Echavarren, Antonio M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 16
• Pages of publication: 5393 - 5400
• a: 7.2777 ± 0.0003 Å
• b: 8.2938 ± 0.0004 Å
• c: 9.0157 ± 0.0003 Å
• α: 77.686 ± 0.004°
• β: 83.158 ± 0.003°
• γ: 69.733 ± 0.004°
• Cell volume: 498.14 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0734
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1769
• Weighted residual factors for all reflections included in the refinement: 0.2071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No