Information card for entry 7003861

Structure parameters

• Formula: C176 H142 As4 N6 O8 S12 Ti2
• Calculated formula: C176 H142 As4 N6 O8 S12 Ti2
• SMILES: c12c3c(ccc1)C(=O)Nc1cccc4c1cccc4NC(=O)c1c4S[Ti]567(Sc8c(c(ccc8)C(=O)Nc8cccc9c8cccc9NC(=O)c8c9S[Ti]%10(S2)(S3)(Sc2c(S%10)cccc2C(=O)Nc2cccc3c(NC(=O)c%10c(S7)c(S6)ccc%10)cccc23)Sc9ccc8)S5)Sc4ccc1.O(CC)CC.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O(CC)CC.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Self-assembly reactions with a bis(benzene-o-dithiolato) ligand
• Authors of publication: Hahn, F. Ekkehardt; Birkmann, Birgit; Pape, Tania
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 16
• Pages of publication: 2100 - 2102
• a: 19.483 ± 0.0008 Å
• b: 13.8938 ± 0.0006 Å
• c: 28.3429 ± 0.0011 Å
• α: 90°
• β: 104.625 ± 0.002°
• γ: 90°
• Cell volume: 7423.6 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No