Information card for entry 4509237

Structure parameters

• Formula: C36 H36 O6
• Calculated formula: C36 H36 O6
• SMILES: c1ccccc1C#Cc1c(OCCOCCOC)c2c(c(c(C#Cc3ccccc3)cc2)OCCOCCOC)cc1
• Title of publication: Rigidity−Stability Relationship in Interlocked Model Complexes Containing Phenylene-Ethynylene-Based Disubstituted Naphthalene and Benzene
• Authors of publication: Yoon, Il; Benítez, Diego; Miljanić, Ognjen Š.; Zhao, Yan-Li; Tkatchouk, Ekaterina; Goddard, William A.; Stoddart, J. Fraser
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 2300
• a: 7.6341 ± 0.0006 Å
• b: 19.5127 ± 0.0016 Å
• c: 10.6427 ± 0.0009 Å
• α: 90°
• β: 93.801 ± 0.001°
• γ: 90°
• Cell volume: 1581.9 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.0693
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No