Information card for entry 7151137

Structure parameters

• Common name: (2)Pseudorotaxane_CH3CN
• Formula: C44 H54 B2 F8 N6 O8
• Calculated formula: C44 H54 B2 F8 N6 O8
• SMILES: [B](F)(F)(F)[F-].c1([nH]c2ccccc2[nH+]1)CCc1[nH]c2ccccc2[nH+]1.C1Oc2ccccc2OCCOCCOCCOc2ccccc2OCCOCCOC1.C(#N)C.[B](F)(F)(F)[F-].C(#N)C
• 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: 11.5985 ± 0.0004 Å
• b: 14.1871 ± 0.0005 Å
• c: 14.5743 ± 0.0006 Å
• α: 90°
• β: 100.842 ± 0.002°
• γ: 90°
• Cell volume: 2355.38 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1453
• Residual factor for significantly intense reflections: 0.0991
• Weighted residual factors for significantly intense reflections: 0.2662
• Weighted residual factors for all reflections included in the refinement: 0.3129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No