Information card for entry 4085606

Structure parameters

• Formula: C21 H19 Br N4
• Calculated formula: C21 H19 Br N4
• SMILES: [Br-].n1(c[n+](cc1)Cc1cnc(cc1)c1ncccc1)Cc1ccccc1
• Title of publication: Synthesis, Structures, and Biological Studies of Heterobimetallic Au(I)‒Ru(II) Complexes Involving N-Heterocyclic Carbene-Based Multidentate Ligands
• Authors of publication: Boselli, Luca; Carraz, Maëlle; Mazères, Serge; Paloque, Lucie; González, Germán; Benoit-Vical, Françoise; Valentin, Alexis; Hemmert, Catherine; Gornitzka, Heinz
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 6
• Pages of publication: 1046
• a: 14.6992 ± 0.0007 Å
• b: 26.1928 ± 0.0012 Å
• c: 9.8918 ± 0.0004 Å
• α: 90°
• β: 102.492 ± 0.002°
• γ: 90°
• Cell volume: 3718.3 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• 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: 0.0808
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No