Information card for entry 1546056

Structure parameters

• Formula: C36 H36 Br2 I2 N4 Ru
• Calculated formula: C36 H36 Br2 I2 N4 Ru
• SMILES: II.[Ru](Br)(Br)(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: 9.563 ± 0.0006 Å
• b: 10.473 ± 0.004 Å
• c: 10.744 ± 0.001 Å
• α: 67.46 ± 0.005°
• β: 79.07 ± 0.006°
• γ: 74.903 ± 0.005°
• Cell volume: 954.7 ± 0.4 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: 0.0843
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No