Information card for entry 1545989

Structure parameters

• Formula: C61 H76 N2 O12
• Calculated formula: C61 H76 N2 O12
• SMILES: O1Cc2cc3OCCOCCOCCOc4cc(OCCOCCOCCOc(c3)c2)cc(c4)COCCCCCCCC1.OC.OC.[nH]1c(nc2c1c(ccc2c1ccccc1)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: 12.9848 ± 0.001 Å
• b: 19.382 ± 0.0015 Å
• c: 22.2953 ± 0.0017 Å
• α: 90°
• β: 99.8421 ± 0.001°
• γ: 90°
• Cell volume: 5528.5 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 4
• 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: 0.089
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No