Information card for entry 4118273

Structure parameters

• Formula: C4 H16 K4 Mo10 O39 S8
• Calculated formula: C4 K4 Mo10 O39 S8
• SMILES: [Mo]1234([Mo]56(S1)(S2)([O]1[Mo]27([Mo]89(S2)(S7)([O]2[Mo]7%10([Mo]%11%12(S7)(S%10)([O]([Mo]7%10([Mo](S7)(S%10)(=O)(O[Mo](=O)(O3)=O)O[Mo](O4)(=O)=O)(O%11)(O%12)=O)C3=C2C=1C3=O)=O)(O8)(O9)=O)=O)(O5)(O6)=O)=O)=O.O.O.O.O.O.O.O.O.O.O.O.O.O.[K+].[K+].[K+].[K+]
• Title of publication: Assembly and Autochirogenesis of a Chiral Inorganic Polythioanion Möbius Strip via Symmetry Breaking
• Authors of publication: HongYing Zang; Haralampos N. Miras; Jun Yan; De-Liang Long; Leroy Cronin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 11376 - 11379
• a: 14.3076 ± 0.0006 Å
• b: 11.5924 ± 0.0004 Å
• c: 20.845 ± 0.001 Å
• α: 90°
• β: 133.274 ± 0.003°
• γ: 90°
• Cell volume: 2517.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No