Information card for entry 7201795

Structure parameters

• Common name: 1,1,6,6-tetrahphenyl-2,4-hexadiyne-1,6-diol, 4- oxo(phenylacetyl)morpholine clathrate
• Chemical name: 1,1,6,6-tetrahphenyl-2,4-hexadiyne-1,6-diol, 4-oxo(phenylacetyl)morpholine clathrate
• Formula: C54 H48 N2 O8
• Calculated formula: C54 H48 N2 O8
• SMILES: N1(C(=O)C(=O)c2ccccc2)CCOCC1.OC(C#CC#CC(c1ccccc1)(O)c1ccccc1)(c1ccccc1)c1ccccc1.N1(C(=O)C(=O)c2ccccc2)CCOCC1
• Title of publication: Controlled photochemical reaction of 4-oxo(phenylacetyl)morpholine and 1-(phenylglyoxylyl)piperidine in solid supramolecular systems
• Authors of publication: Lavy, Tali; Sheynin, Yana; Sparkes, Hazel A.; Howard, Judith A. K.; Kaftory, Menahem
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 734
• a: 5.954 ± 0.0002 Å
• b: 27.507 ± 0.0007 Å
• c: 13.705 ± 0.0005 Å
• α: 90°
• β: 94.731 ± 0.0009°
• γ: 90°
• Cell volume: 2236.91 ± 0.12 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: 0.1456
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No