Information card for entry 4026655

Structure parameters

• Formula: C64.9 H44.4 Cl1.4 O5.3
• Calculated formula: C64.9 H44.4 Cl1.4 O5.3
• SMILES: CCOCC.ClCCl.O1c2cccc(C(C#Cc3ccc(C#CC(c4cc(OC(=O)c5ccc(C(=O)c6ccc(C1=O)cc6)cc5)ccc4)(c1ccccc1)c1ccccc1)cc3)(c1ccccc1)c1ccccc1)c2
• Title of publication: Synthesis of Bridged Molecular Gyroscopes with Closed Topologies: Triple One-Pot Macrocyclization
• Authors of publication: Patrick Commins; Jose E. Nuñez; Miguel A. Garcia-Garibay
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 8355 - 8363
• a: 12.2535 ± 0.0015 Å
• b: 12.9462 ± 0.0016 Å
• c: 17.695 ± 0.002 Å
• α: 107.875 ± 0.001°
• β: 102.618 ± 0.001°
• γ: 104.479 ± 0.001°
• Cell volume: 2450.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0709
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No