Information card for entry 2239036

Structure parameters

• Chemical name: μ-1,6,7,12-Tetraazaperylene-κ^4^<i>N</i>^1^,<i>N</i>^12^:<i>N</i>^6^,<i>N</i>^7^-bis[chlorido(η^6^-<i>p</i>-cymene)ruthenium(II)] bis(hexafluoridophosphate) acetone disolvate
• Formula: C42 H48 Cl2 F12 N4 O2 P2 Ru2
• Calculated formula: C42 H48 Cl2 F12 N4 O2 P2 Ru2
• SMILES: c1cc2cc[n]3c4c5c6c7[n](ccc6cc[n]5[Ru]5689%103([c]3([cH]%10[cH]9[c]8([cH]6[cH]53)C)C(C)C)Cl)[Ru]35689([c]%10([cH]8[cH]6[c]5([cH]3[cH]9%10)C)C(C)C)([n]1c7c24)Cl.[P](F)(F)(F)(F)(F)[F-].O=C(C)C.[P](F)(F)(F)(F)(F)[F-].O=C(C)C
• Title of publication: μ-1,6,7,12-Tetraazaperylene-κ^4^<i>N</i>^1^,<i>N</i>^12^:<i>N</i>^6^,<i>N</i>^7^-bis[chlorido(η^6^-<i>p</i>-cymene)ruthenium(II)] bis(hexafluoridophosphate) acetone disolvate
• Authors of publication: Brietzke, Thomas; Kässler, Daniel; Kelling, Alexandra; Schilde, Uwe; Holdt, Hans-Jürgen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: m39 - m40
• a: 8.6289 ± 0.0005 Å
• b: 11.9346 ± 0.0007 Å
• c: 12.7785 ± 0.0007 Å
• α: 66.099 ± 0.004°
• β: 83.536 ± 0.004°
• γ: 77.572 ± 0.004°
• Cell volume: 1174.45 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes