Information card for entry 7126958

Structure parameters

• Formula: C54 H66 N4 O15 S2
• Calculated formula: C54 H66 N4 O15 S2
• Title of publication: Near-infrared electrochemiluminescence in water through regioselective sulfonation of diaza [4] and [6]helicene dyes.
• Authors of publication: Li, Haidong; Duwald, Romain; Pascal, Simon; Voci, Silvia; Besnard, Céline; Bosson, Johann; Bouffier, Laurent; Lacour, Jérôme; Sojic, Neso
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 68
• Pages of publication: 9771 - 9774
• a: 10.1378 ± 0.0003 Å
• b: 10.9386 ± 0.0003 Å
• c: 23.3534 ± 0.0006 Å
• α: 87.576 ± 0.002°
• β: 85.907 ± 0.002°
• γ: 86.452 ± 0.002°
• Cell volume: 2576.31 ± 0.12 ų
• Cell temperature: 180.15 K
• Ambient diffraction temperature: 180.15 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: 0.0793
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.186
• Weighted residual factors for all reflections included in the refinement: 0.1976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No