Information card for entry 7202561

Structure parameters

• Common name: 1,1,6,6-tetraphenyl-2,4- hexadiyne-1,6-diol 3,7- Diazatricyclo(4.2.2.22,5)dodeca-9,11-diene-4,8-dione,2,6-dimethyl clathrate monohydrate
• Chemical name: 1,1,6,6-tetraphenyl-2,4- hexadiyne-1,6-diol 3,7-Diazatricyclo[4.2.2.22,5]dodeca-9,11-diene- 4,8-dione,2,6-dimethyl clathrate monohydrate
• Formula: C42 H38 N2 O5
• Calculated formula: C42 H38 N2 O5
• SMILES: OC(C#CC#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C1(=O)[C@H]2C=C[C@@](C)(N1)[C@@H]1C(=O)N[C@]2(C=C1)C.O
• Title of publication: Channels formation through photodimerization of guest molecules within solid inclusion compounds
• Authors of publication: Lavy, Tali; Kaftory, Menahem
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 123
• a: 10.864 ± 0.003 Å
• b: 11.536 ± 0.003 Å
• c: 16.32 ± 0.006 Å
• α: 95.128 ± 0.011°
• β: 108.375 ± 0.014°
• γ: 112.176 ± 0.015°
• Cell volume: 1746.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1765
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 0.608
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No