Information card for entry 1545990

Structure parameters

• Formula: C61 H71 N3 O10
• Calculated formula: C61 H71 N3 O10
• SMILES: O1c2cc3cc(OCCOCCOCCOc4cc(OCCOCCOCC1)cc(c4)COCCCCCCCCOC3)c2.N#CC.[nH]1c2c(ccc(c2nc1c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Reversible mechanical protection: building a 3D “suit” around a T-shaped benzimidazole axle
• Authors of publication: Zhu, Kelong; Baggi, Giorgio; Vukotic, V. Nicholas; Loeb, Stephen J.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 3898
• a: 17.819 ± 0.003 Å
• b: 17.457 ± 0.003 Å
• c: 34.337 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10681 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1513
• Residual factor for significantly intense reflections: 0.1148
• Weighted residual factors for significantly intense reflections: 0.2232
• Weighted residual factors for all reflections included in the refinement: 0.2406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No