Information card for entry 7204632

Structure parameters

• Common name: 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol dimethylsulphoxide clathrate
• Chemical name: 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol dimethylsulphoxide clathrate
• Formula: C34 H34 O4 S2
• Calculated formula: C34 H34 O4 S2
• SMILES: OC(C#CC#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.CS(C)=O.CS(C)=O
• Title of publication: Inclusion compounds of 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol with DMF and DMSO: structures, selectivity and kinetics of desolvationComplexation with diol host compounds. Part 34. For Part 33, see ref. 3.
• Authors of publication: Caira, Mino R.; Jacobs, Ayesha; Nassimbeni, Luigi R.; Toda, Fumio
• Journal of publication: CrystEngComm
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 28
• Pages of publication: 150
• a: 11.377 ± 0.002 Å
• b: 15.982 ± 0.003 Å
• c: 16.191 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2944 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1096
• Residual factor for significantly intense reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.206
• Weighted residual factors for all reflections included in the refinement: 0.2108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.226
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No