Information card for entry 4085605

Structure parameters

• Formula: C18 H21 Br N4
• Calculated formula: C18 H21 Br N4
• SMILES: [Br-].c1n(cc[n+]1Cc1ccc(c2ccccn2)nc1)CCCC
• 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: 8.1046 ± 0.0003 Å
• b: 9.1978 ± 0.0004 Å
• c: 12.9086 ± 0.0005 Å
• α: 70.418 ± 0.002°
• β: 78.963 ± 0.002°
• γ: 73.532 ± 0.002°
• Cell volume: 864.45 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No