Information card for entry 1518964

Structure parameters

• Common name: Rutpphz(tbp)2
• Formula: C85.5 H95 Cl11 F12 N10 P2 Ru
• Calculated formula: C82 H88 Cl4 F12 N10 P2 Ru
• SMILES: [Ru]123([n]4c(c5[n]2ccc(c5)C(C)(C)C)cc(cc4)C(C)(C)C)([n]2ccc(cc2c2[n]1ccc(c2)C(C)(C)C)C(C)(C)C)[n]1cccc2c1c1[n]3cccc1c1nc3c(nc21)c1c(ncc(c1)c1ccc(cc1)C(C)(C)C)c1ncc(cc31)c1ccc(cc1)C(C)(C)C.ClCCl.ClCCl.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Optimized synthesis of a tert-butyl-phenyl-substituted tetrapyridophenazine ligand and its Ru(ii) complexes and determination of dimerization behaviour of the complexes through supramolecular "Fingerhakel".
• Authors of publication: Ritter, K.; Pehlken, C.; Sorsche, D.; Rau, S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 19
• Pages of publication: 8889 - 8905
• a: 45.6046 ± 0.0009 Å
• b: 22.1737 ± 0.0004 Å
• c: 21.548 ± 0.0006 Å
• α: 90°
• β: 116.956 ± 0.003°
• γ: 90°
• Cell volume: 19422.5 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No