Information card for entry 7105568

Structure parameters

• Formula: C142 H164 N28 O14 S14 Ti2
• Calculated formula: C142 H157 N28 O14 S14 Ti2
• SMILES: [Ti]12345Sc6c(C(=O)Nc7ccc(Nc8nc(nc(n8)Nc8ccc(NC(=O)c9c%10S[Ti]%11%12%13(Sc%10ccc9)Sc9c(C(=O)Nc%10ccc(Nc%14nc(nc(n%14)Nc%14ccc(NC(=O)c%15c(S4)c(S5)ccc%15)cc%14)Nc4ccc(NC(=O)c5c(S%12)c(S%13)ccc5)cc4)cc%10)cccc9S%11)cc8)Nc4ccc(NC(=O)c5c(S2)c(S3)ccc5)cc4)cc7)cccc6S1.[N+](C)(C)(C)c1ccccc1.[N+](C)(C)(C)c1ccccc1.[N+](C)(C)(C)c1ccccc1.[N+](C)(C)(C)c1ccccc1.S(=O)(C)C.S(=O)(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C
• Title of publication: A banana-shaped dinuclear complex with a tris(benzene-o-dithiolato) ligand.
• Authors of publication: Hupka, Florian; Hahn, F. Ekkehardt
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 21
• Pages of publication: 3744 - 3746
• a: 14.6767 ± 0.001 Å
• b: 21.0095 ± 0.0012 Å
• c: 25.8753 ± 0.0014 Å
• α: 84.555 ± 0.004°
• β: 78.851 ± 0.004°
• γ: 87.166 ± 0.004°
• Cell volume: 7788.8 ± 0.8 ų
• Cell temperature: 153 ± 1 K
• Ambient diffraction temperature: 153 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1273
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.2341
• Weighted residual factors for all reflections included in the refinement: 0.2586
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No