Information card for entry 7017241

Structure parameters

• Formula: C48 H36 As2 S6
• Calculated formula: C48 H36 As2 S6
• SMILES: C1S[As]2SCc3ccc(cc3)C#Cc3ccc(CS[As](SCc4ccc(cc4)C#Cc4ccc(cc4)CS2)SCc2ccc(C#Cc4ccc1cc4)cc2)cc3
• Title of publication: Design, synthesis and characterization of self-assembled As(2)L(3) and Sb(2)L(3) cryptands.
• Authors of publication: Fontenot, Sean A.; Cangelosi, Virginia M.; Pitt, Melanie A. W.; Sather, Aaron C.; Zakharov, Lev N.; Berryman, Orion B.; Johnson, Darren W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 45
• Pages of publication: 12125 - 12131
• a: 31.093 ± 0.002 Å
• b: 13.5902 ± 0.001 Å
• c: 10.6951 ± 0.0008 Å
• α: 90°
• β: 107.09 ± 0.001°
• γ: 90°
• Cell volume: 4319.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0616
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No