Information card for entry 7151138

Structure parameters

• Common name: (2)Pseudorotaxane_CH3NO2
• Formula: C42 H54 B2 F8 N6 O12
• Calculated formula: C42 H54 B2 F8 N6 O12
• SMILES: [B](F)(F)(F)[F-].c1([nH]c2ccccc2[nH+]1)CCc1[nH]c2ccccc2[nH+]1.C1Oc2ccccc2OCCOCCOCCOc2ccccc2OCCOCCOC1.CN(=O)=O.[B](F)(F)(F)[F-].CN(=O)=O
• Title of publication: Chemically controlled self-assembly of [2]pseudorotaxanes based on 1,2-bis(benzimidazolium)ethane cations and 24-crown-8 macrocycles.
• Authors of publication: Castillo, Dolores; Astudillo, Pablo; Mares, Jennifer; González, Felipe J; Vela, Alberto; Tiburcio, Jorge
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 14
• Pages of publication: 2252 - 2256
• a: 8.9189 ± 0.0003 Å
• b: 11.0803 ± 0.0004 Å
• c: 12.0622 ± 0.0004 Å
• α: 81.66 ± 0.002°
• β: 79.928 ± 0.001°
• γ: 77.557 ± 0.002°
• Cell volume: 1138.93 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No