Information card for entry 7204574

Structure parameters

• Formula: C25 H37.5 N O2
• Calculated formula: C25 H29 O2
• 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: 13.22 ± 0.003 Å
• b: 10.568 ± 0.004 Å
• c: 15.517 ± 0.004 Å
• α: 90°
• β: 105.954 ± 0.017°
• γ: 90°
• Cell volume: 2084.4 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1314
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No