Information card for entry 1546061

Structure parameters

• Formula: C36 H36 Cl2 I2 N4 Ru
• Calculated formula: C36 H36 Cl2 I2 N4 Ru
• SMILES: II.[Ru](Cl)(Cl)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)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: 9.5548 ± 0.0018 Å
• b: 10.4967 ± 0.0006 Å
• c: 10.5869 ± 0.0012 Å
• α: 67.342 ± 0.009°
• β: 80.018 ± 0.012°
• γ: 75.957 ± 0.009°
• Cell volume: 946.8 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No