Information card for entry 7126181

Structure parameters

• Common name: AQM pyrazinophane 5
• Chemical name: AQM Dimer 5
• Formula: C44 H28 N4 S8
• Calculated formula: C44 H28 N4 S8
• Title of publication: A highly substituted pyrazinophane generated from a quinoidal system via a cascade reaction.
• Authors of publication: Anderson, Christopher L.; Liang, Jiatao; Teat, Simon J.; Garzón-Ruiz, Andrés; Nenon, David P.; Navarro, Amparo; Liu, Yi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 32
• Pages of publication: 4472 - 4475
• a: 11.4592 ± 0.0007 Å
• b: 12.9511 ± 0.0008 Å
• c: 16.7818 ± 0.0011 Å
• α: 67.616 ± 0.004°
• β: 88.901 ± 0.004°
• γ: 64.349 ± 0.004°
• Cell volume: 2044 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.084
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No