Information card for entry 7156222

Structure parameters

• Formula: C58 H56 N6 S2
• Calculated formula: C58 H56 N6 S2
• Title of publication: Push-pull quinoidal porphyrins.
• Authors of publication: Smith, Martin J.; Blake, Iain M.; Clegg, William; Anderson, Harry L.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 3648 - 3654
• a: 36.962 ± 0.008 Å
• b: 14.668 ± 0.003 Å
• c: 40.822 ± 0.009 Å
• α: 90°
• β: 91.783 ± 0.002°
• γ: 90°
• Cell volume: 22121 ± 8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.2409
• Residual factor for significantly intense reflections: 0.2034
• Weighted residual factors for significantly intense reflections: 0.4944
• Weighted residual factors for all reflections included in the refinement: 0.5174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.6932 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No