Information card for entry 2108595

Structure parameters

• Formula: C34 H44 Mg N6 O10 S2
• Calculated formula: C34 H44 Mg N6 O10 S2
• SMILES: c12ccc(cc1nc(n12)S(Cc2ncc(c(OC)c2C)C)=[O][Mg]12([OH2])([O]=S(c1n2c2ccc(cc2n1)OC)Cc1ncc(c(OC)c1C)C)[OH2])OC.O.O
• Title of publication: The crystal structure, morphology and mechanical properties of diaquabis(omeprazolate)magnesium dihydrate
• Authors of publication: Abouhakim, Hanane; Nilsson Lill, Sten O.; Quayle, Michael J.; Norberg, Stefan T.; Hassanpour, Ali; Pask, Christopher M.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 2
• a: 17.475 ± 0.009 Å
• b: 8.051 ± 0.002 Å
• c: 14.19 ± 0.005 Å
• α: 90°
• β: 109.91 ± 0.05°
• γ: 90°
• Cell volume: 1877.1 ± 1.4 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2299
• Residual factor for significantly intense reflections: 0.1496
• Weighted residual factors for significantly intense reflections: 0.3519
• Weighted residual factors for all reflections included in the refinement: 0.4164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes