Information card for entry 7004649

Structure parameters

• Formula: C21 H34 Br2 N2 Ru
• Calculated formula: C21 H34 Br2 N2 Ru
• SMILES: C1(N(C=CN1CCCC)CCCC)=[Ru]12345([c]6([cH]1[cH]2[c]3([cH]4[cH]56)C)C(C)C)(Br)Br
• Title of publication: Probing the potential of N-heterocyclic carbenes in molecular electronics: redox-active metal centers interlinked by a rigid ditopic carbene ligand
• Authors of publication: Mercs, Laszlo; Neels, Antonia; Albrecht, Martin
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 41
• Pages of publication: 5570 - 5576
• a: 17.9231 ± 0.0008 Å
• b: 12.3593 ± 0.0004 Å
• c: 20.8012 ± 0.0011 Å
• α: 90°
• β: 91.923 ± 0.004°
• γ: 90°
• Cell volume: 4605.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.0535
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No