Information card for entry 4328268

Structure parameters

• Formula: C55 H42 N18 O3 Ru2
• Calculated formula: C55 H42 N18 O3 Ru2
• SMILES: [Ru]123([n]4ccccc4c4n1[n]1[Ru]56([n]7c(c1c4)cccc7)([n]1ccccc1N=C1N5C(=Nc4[n]6cccc4)c4c1cccc4)[N]#CC)([n]1ccccc1N=C1N2C(=Nc2[n]3cccc2)c2c1cccc2)[N]#CC.C(#N)C.N(=O)(=O)[O]
• Title of publication: Substitution Reactions in Dinuclear Ru-Hbpp Complexes: an Evaluation of Through-Space Interactions
• Authors of publication: Nora Planas; Gemma Christian; Stephan Roeser; Elena Mas-Marzá; Mohan-Rao Kollipara; Jordi Benet-Buchholz; Feliu Maseras; Antoni Llobet
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 1889 - 1901
• a: 15.5976 ± 0.0007 Å
• b: 14.0158 ± 0.0007 Å
• c: 23.0456 ± 0.0011 Å
• α: 90°
• β: 98.178 ± 0.002°
• γ: 90°
• Cell volume: 4986.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0824
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No