Information card for entry 1546063

Structure parameters

• Formula: C36 H38 Br2 N4 O Ru
• Calculated formula: C36 H38 Br2 N4 O Ru
• SMILES: [Ru](Br)(Br)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C.O
• 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: 16.5219 ± 0.0008 Å
• b: 13.6105 ± 0.001 Å
• c: 17.4958 ± 0.001 Å
• α: 90°
• β: 116.603 ± 0.004°
• γ: 90°
• Cell volume: 3517.8 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.1803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No