Information card for entry 7103308

Structure parameters

• Formula: C45 H42 As2 S6
• Calculated formula: C45 H42 As2 S6
• SMILES: [As]12SCc3ccc(cc3)Cc3ccc(cc3)CS[As](SCc3ccc(Cc4ccc(CS1)cc4)cc3)SCc1ccc(Cc3ccc(CS2)cc3)cc1
• Title of publication: Multiple weak supramolecular interactions stabilize a surprisingly twisted As2L3 assembly.
• Authors of publication: Pitt, Melanie A; Zakharov, Lev N; Vanka, Kumar; Thompson, Ward H; Laird, Brian B; Johnson, Darren W
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 33
• Pages of publication: 3936 - 3938
• a: 14.5184 ± 0.0016 Å
• b: 12.9661 ± 0.0014 Å
• c: 23.094 ± 0.003 Å
• α: 90°
• β: 106.773 ± 0.002°
• γ: 90°
• Cell volume: 4162.3 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0678
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No