Information card for entry 4509238

Structure parameters

• Formula: C20 H26 Br2 O6
• Calculated formula: C20 H26 Br2 O6
• SMILES: Brc1c(c2ccc(Br)c(c2cc1)OCCOCCOC)OCCOCCOC
• 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: 9.9579 ± 0.0015 Å
• b: 15.036 ± 0.002 Å
• c: 7.4992 ± 0.0011 Å
• α: 90°
• β: 93.717 ± 0.003°
• γ: 90°
• Cell volume: 1120.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0881
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No