Information card for entry 1546054

Structure parameters

• Formula: C20 H36 Br2 I6 N4 Ru
• Calculated formula: C20 H36 Br2 I6 N4 Ru
• SMILES: II.II.II.[Ru](Br)(Br)(C#[N]C(C)(C)C)(C#[N]C(C)(C)C)(C#[N]C(C)(C)C)C#[N]C(C)(C)C
• Title of publication: FDHALO17: Comparison of Halogen Bonding networks with Ru(II) complexes and analysis of the influence of the XB interaction on their reactivity
• Authors of publication: Mosquera, Marta Elena Gonzalez; Gomez-Sal, Pilar; Egido, Irene; López López, María; Hortelano, Carlos
• Journal of publication: Faraday Discuss.
• Year of publication: 2017
• a: 9.2035 ± 0.0005 Å
• b: 11.3936 ± 0.0007 Å
• c: 18.5083 ± 0.0018 Å
• α: 90°
• β: 103.339 ± 0.006°
• γ: 90°
• Cell volume: 1888.4 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0698
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No