Information card for entry 7017240

Structure parameters

• Formula: C54 H42 As2 S6
• Calculated formula: C54 H42 As2 S6
• SMILES: c12ccc3c(cc4ccc(CS[As]5SCc6ccc7cc8c(cc7c6)ccc(CS[As](SC1)SCc1ccc6c(c1)cc1ccc(CS5)cc1c6)c8)cc4c3)c2.c1ccccc1
• 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: 26.66 ± 0.007 Å
• b: 10.399 ± 0.003 Å
• c: 20.779 ± 0.006 Å
• α: 90°
• β: 125.192 ± 0.007°
• γ: 90°
• Cell volume: 4708 ± 2 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: 0.1626
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No