Information card for entry 7204573

Structure parameters

• Formula: C70 H56 O5
• Calculated formula: C70 H56 O5
• SMILES: c1cccc(C(O)(C#CC#CC(O)(c2ccccc2)c2ccccc2)c2ccccc2)c1.C(C#CC#CC(c1ccccc1)(c1ccccc1)O)(c1ccccc1)(c1ccccc1)O.c1(ccc(cc1)OC)/C=C/C
• Title of publication: Supramolecular stereoisomer ‒ the conformational isomer of 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol in the different inclusion compounds
• Authors of publication: Guo, Fang; Guo, Wen Sheng; Toda, Fumio
• Journal of publication: CrystEngComm
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 8
• Pages of publication: 45
• a: 12.9719 ± 0.0015 Å
• b: 15.119 ± 0.002 Å
• c: 16.799 ± 0.003 Å
• α: 100.572 ± 0.011°
• β: 104.897 ± 0.011°
• γ: 113.581 ± 0.01°
• Cell volume: 2761.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No