Information card for entry 4518227

Structure parameters

• Formula: C46 H54 Ca2 O36
• Calculated formula: C46 H54 Ca2 O36
• Title of publication: Design of Potential Pharmaceutical-Based Metal Complexes Derived from Cromolyn a Mast Cell Stabilizer
• Authors of publication: Rodríguez, Israel; Flores Bello, Jeaninna; Marie Serrano Valcárcel, Joyce; López-Mejías, Vilmalí
• Journal of publication: ACS Omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 46
• Pages of publication: 29714 - 29721
• a: 7.0293 ± 0.0003 Å
• b: 29.2917 ± 0.0007 Å
• c: 12.7862 ± 0.0004 Å
• α: 90°
• β: 99.495 ± 0.003°
• γ: 90°
• Cell volume: 2596.61 ± 0.15 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0872
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.1913
• Weighted residual factors for all reflections included in the refinement: 0.1969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No