Information card for entry 7040835

Structure parameters

• Formula: C91 H81 B2 F6 N8 P Ru
• Calculated formula: C91 H81 B2 F6 N8 P Ru
• SMILES: [Ru]1234([n]5ccccc5c5[n]1c(cc(c5)c1ccc(cc1)C(=[NH+]CCC)NCCC)c1[n]2cccc1)[n]1ccccc1c1[n]3c(ccc1)c1[n]4cccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Heteroleptic ruthenium(ii) chromophores based on tunable polytopic 4'-(benzamidinato)-2,2':6',2''-terpyridines.
• Authors of publication: Cooke, Michael W.; Santoni, Marie-Pierre; Hasenknopf, Bernold; Hanan, Garry S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 44
• Pages of publication: 17850 - 17858
• a: 18.6928 ± 0.0008 Å
• b: 22.4646 ± 0.0007 Å
• c: 21.6484 ± 0.0008 Å
• α: 90°
• β: 94.336 ± 0.003°
• γ: 90°
• Cell volume: 9064.7 ± 0.6 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1058
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No