Information card for entry 7201792

Structure parameters

• Common name: 1,1,6,6-tetrahphenyl-2,4-hexadiyne-1,6-diol, 4-Oxa-I- azabicyclo(4.2.0) octan-8-one,7-hydroxy-7-phenyl clathrate
• Chemical name: 1,1,6,6-tetrahphenyl-2,4-hexadiyne-1,6-diol, 4-Oxa-I-azabicyclo[4.2.0] octan-8-one,7-hydroxy-7-phenyl clathrate
• Formula: C54 H48 N2 O8
• Calculated formula: C54 H48 N2 O8
• SMILES: N12C(=O)[C@](c3ccccc3)(O)[C@H]1COCC2.OC(C#CC#CC(c1ccccc1)(O)c1ccccc1)(c1ccccc1)c1ccccc1.N12C(=O)[C@](O)(c3ccccc3)[C@@H]1COCC2
• 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: 6.201 ± 0.0003 Å
• b: 26.667 ± 0.0012 Å
• c: 14.197 ± 0.0008 Å
• α: 90°
• β: 105.012 ± 0.0017°
• γ: 90°
• Cell volume: 2267.5 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2152
• Residual factor for significantly intense reflections: 0.0948
• Weighted residual factors for significantly intense reflections: 0.2364
• Weighted residual factors for all reflections included in the refinement: 0.2653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.234
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No