Information card for entry 7038953

Structure parameters

• Formula: C50 H38 Br3 Cl2 O2 P2 Ru
• Calculated formula: C50 H38 Br3 Cl2 O2 P2 Ru
• SMILES: c12c3ccccc3c3c(c2O[Ru](O1)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1)cccc3.[Br-](Br)Br
• Title of publication: Radical non-radical states of the [Ru(PIQ)] core in complexes (PIQ = 9,10-phenanthreneiminoquinone).
• Authors of publication: Bera, Sachinath; Maity, Suvendu; Weyhermüller, Thomas; Ghosh, Prasanta
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 19
• Pages of publication: 8236 - 8247
• a: 11.575 ± 0.0004 Å
• b: 15.2217 ± 0.0005 Å
• c: 13.6668 ± 0.0005 Å
• α: 90°
• β: 108.346 ± 0.001°
• γ: 90°
• Cell volume: 2285.58 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No