Information card for entry 7014748

Structure parameters

• Formula: C24 H23 B2 Br N12 Ru
• Calculated formula: C24 H23 B2 Br N12 Ru
• SMILES: [Ru]1234([n]5n(ccc5)[B](n5[n]4ccc5)(n4[n]1ccc4)c1ccc(Br)cc1)[n]1n(ccc1)[BH](n1[n]2ccc1)n1[n]3ccc1
• Title of publication: Microwave-assisted synthesis of the Tp sandwich compound TpRu(p-Br-C6H4Tp) and application of its benzoic acid derivative TpRu(p-(CO2H)-C6H4Tp) in the covalent labelling of biomolecules.
• Authors of publication: Zagermann, Johannes; Molon, Mariusz; Metzler-Nolte, Nils
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 5
• Pages of publication: 1011 - 1015
• a: 9.1476 ± 0.0002 Å
• b: 17.3437 ± 0.0003 Å
• c: 17.1771 ± 0.0003 Å
• α: 90°
• β: 99.939 ± 0.002°
• γ: 90°
• Cell volume: 2684.3 ± 0.09 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0292
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No