Information card for entry 2201305

Structure parameters

• Chemical name: 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol‒4-methoxybenzaldehyde (1/2)
• Formula: C46 H38 O6
• Calculated formula: C46 H38 O6
• SMILES: OC(c1ccccc1)(c1ccccc1)C#CC#CC(c1ccccc1)(c1ccccc1)O.COc1ccc(cc1)C=O.COc1ccc(cc1)C=O
• Title of publication: A host‒guest 1:2 inclusion compound of 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol and 4-methoxybenzaldehyde
• Authors of publication: Cheng Wang; Ningbo Gong; Yang Lu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o1339 - o1340
• a: 8.593 ± 0.001 Å
• b: 18.181 ± 0.001 Å
• c: 12.649 ± 0.001 Å
• α: 90°
• β: 111.38 ± 0.01°
• γ: 90°
• Cell volume: 1840.2 ± 0.3 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.463
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes