Information card for entry 4110861

Structure parameters

• Formula: C102 H98 As2 N8 O10 S8 Ti2
• Calculated formula: C102 H98 As2 N8 O10 S8 Ti2
• SMILES: [As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c12cccc3c2S[Ti]245(S1)Sc1c(S4)c(ccc1)C(=O)Nc1c(NC(=O)c4c6c(ccc4)S[Ti]4([O]2C)(S6)(Sc2c(S4)cccc2C(=O)Nc2c(NC3=O)cccc2)[O]5C)cccc1.C(=O)N(C)C.C(=O)N(C)C.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(=O)N(C)C.C(=O)N(C)C
• Title of publication: Metallosupramolecular Chemistry with Bis(benzene-o-dithiolato) Ligands
• Authors of publication: Thorsten Kreickmann; Christian Diedrich; Tania Pape; Han Vinh Huynh; Stefan Grimme; F. Ekkehardt Hahn
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 11808 - 11819
• a: 8.4004 ± 0.001 Å
• b: 16.4984 ± 0.0019 Å
• c: 17.952 ± 0.002 Å
• α: 80.544 ± 0.002°
• β: 76.82 ± 0.002°
• γ: 85.068 ± 0.003°
• Cell volume: 2386.5 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No