Information card for entry 7004752

Structure parameters

• Formula: C86 H63 Br4 F24 N17 P4 Ru2 S4
• Calculated formula: C86 H63 Br4 F24 N17 P4 Ru2 S4
• SMILES: [Ru]1234([n]5ccccc5c5[n]1c(cc(c5)c1cc(cs1)Br)c1[n]2cccc1)[n]1ccccc1c1[n]3c(cc(c1)c1cc(cs1)Br)c1[n]4cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.N#CC
• Title of publication: Wiring terpyridine: approaches to alkynylthienyl 2,2′:6′,2″-terpyridines
• Authors of publication: Constable, Edwin C.; Figgemeier, Egbert; Housecroft, Catherine E.; Kokatam, Swarna Latha; Medlycott, Elaine A.; Neuburger, Markus; Schaffner, Silvia; Zampese, Jennifer A.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 47
• Pages of publication: 6752 - 6762
• a: 21.92 ± 0.0005 Å
• b: 16.654 ± 0.0003 Å
• c: 27.7472 ± 0.0006 Å
• α: 90°
• β: 111.219 ± 0.0008°
• γ: 90°
• Cell volume: 9442.5 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.0493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1311
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No