Information card for entry 1519771

Structure parameters

• Formula: C36 H48 Hg2 O8 P4 S8
• Calculated formula: C36 H48 Hg2 O8 P4 S8
• SMILES: [Hg]12([S]=P(S1)(OCC)c1ccc(OC)cc1)[S]=P(S[Hg]1([S]=P(S1)(OCC)c1ccc(OC)cc1)[S]=P(S2)(OCC)c1ccc(OC)cc1)(OCC)c1ccc(OC)cc1
• Title of publication: C36H48Hg2O8P4S8
• Authors of publication: Devillanova, Francesco; Aragoni, Carla; Arca, Massimiliano; Hursthouse, Michael B.; Huth, Susanne L.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2006
• Pages of publication: 250
• a: 15.2671 ± 0.0003 Å
• b: 14.7379 ± 0.0002 Å
• c: 10.5379 ± 0.0003 Å
• α: 90°
• β: 95.004 ± 0.001°
• γ: 90°
• Cell volume: 2362.04 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0231
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections included in the refinement: 0.0446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No