Information card for entry 7111405

Structure parameters

• Chemical name: 3,4:9,10:18,19:24,25-Tetrabenzo-5,8,20,23-tetraoxa-tricyclo [25.3.1.112,16]dotriaconta-1(30),3,9,12,14,16(32),18,24,27(31), 28-decaene-31,32-diol
• Formula: C44 H40 O6
• Calculated formula: C44 H40 O6
• SMILES: O1c2c(cccc2)Cc2c(O)c(ccc2)Cc2c(OCCOc3c(Cc4c(O)c(ccc4)Cc4c(OCC1)cccc4)cccc3)cccc2
• Title of publication: Solvent-mediated self-association of a Horning-crown macrocycle
• Authors of publication: Higham, Luke T.; Kreher, Ulf P.; Mulder, Roger J.; Strauss, Christopher R.; Scott, Janet L.
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 20
• Pages of publication: 2264 - 2265
• a: 9.2575 ± 0.0002 Å
• b: 12.7846 ± 0.0003 Å
• c: 14.9507 ± 0.0005 Å
• α: 97.761 ± 0.001°
• β: 95.264 ± 0.001°
• γ: 103.25 ± 0.001°
• Cell volume: 1692.72 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1008
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.11
• 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: No
• Has Fobs: No