Information card for entry 2012372

Structure parameters

• Chemical name: meso-octamethylcalix[4]pyrrole - dimethyl sulfoxied solvate
• Formula: C30 H42 N4 O S
• Calculated formula: C30 H42 N4 O S
• Title of publication: Room-temperature monoclinic and low-temperature triclinic phase-transition structures of <i>meso</i>-octamethylcalix[4]pyrrole‒dimethyl sulfoxide (1/1)
• Authors of publication: Lynch, Vincent M.; Gale, Philip A.; Sessler, Jonathan L.; Madeiros, David
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: 1426 - 1428
• a: 10.362 ± 0.003 Å
• b: 23.468 ± 0.01 Å
• c: 12.373 ± 0.007 Å
• α: 90.23 ± 0.04°
• β: 107.64 ± 0.04°
• γ: 88.35 ± 0.03°
• Cell volume: 2866 ± 2 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1726
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections: 0.2122
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections: 1.028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No