Information card for entry 7129981

Structure parameters

• Chemical name: a,a,b,b-5,10,15,20-Tetrakis(2-aminiumphenyl)-2,3,7,8,12,13,17,18-octaethyl-porphyrin tetra-hydrosulphate, sulphate, and water solvate
• Formula: C60 H84.38 N8 O23.95 S5
• Calculated formula: C60 H80.999 N8 O23.95 S5
• Title of publication: Importance of molecular symmetry for enantiomeric excess recognition by NMR.
• Authors of publication: Norvaiša, Karolis; O'Brien, John E; Osadchuk, Irina; Twamley, Brendan; Borovkov, Victor; Senge, Mathias O.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• Journal volume: 58
• Journal issue: 35
• Pages of publication: 5423 - 5426
• a: 18.7594 ± 0.0009 Å
• b: 16.0888 ± 0.0008 Å
• c: 24.9988 ± 0.0012 Å
• α: 90°
• β: 90.962 ± 0.002°
• γ: 90°
• Cell volume: 7544 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1537
• Residual factor for significantly intense reflections: 0.1354
• Weighted residual factors for significantly intense reflections: 0.3912
• Weighted residual factors for all reflections included in the refinement: 0.4253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No