Information card for entry 4502703

Structure parameters

• Formula: C20 H24 As2 Cl2 S4
• Calculated formula: C20 H24 As2 Cl2 S4
• SMILES: C1c2c(cc(c(c2)C)CS[As](SCc2c(cc(c(c2)C)CS[As](S1)Cl)C)Cl)C
• Title of publication: A Surprising “Folded-In” Conformation of a Self-Assembled Arsenic-Thiolate Macrocycle
• Authors of publication: Cangelosi, Virginia M.; Zakharov, Lev N.; Crossland, Justin L.; Franklin, Broderick C.; Johnson, Darren W.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 1471
• a: 6.774 ± 0.003 Å
• b: 16.667 ± 0.006 Å
• c: 10.802 ± 0.004 Å
• α: 90°
• β: 104.408 ± 0.007°
• γ: 90°
• Cell volume: 1181.2 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0798
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No