Information card for entry 7111406

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 dichloromethane solvate
• Formula: C45 H42 Cl2 O6
• Calculated formula: C45 H40 Cl2 O6
• 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: 10.7695 ± 0.0002 Å
• b: 12.473 ± 0.0002 Å
• c: 14.8399 ± 0.0004 Å
• α: 82.229 ± 0.001°
• β: 71.597 ± 0.001°
• γ: 81.08 ± 0.001°
• Cell volume: 1860.66 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1148
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No