Information card for entry 7242240

Structure parameters

• Formula: C22 H50 Ca N2 O15
• Calculated formula: C22 H50 Ca N2 O15
• SMILES: [Ca]1234([O]=C(NCCC(=O)[O-])[C@@H](C(C)(C)C[OH]3)[OH]2)([O]=C([C@@H](C(C)(C[OH]1)C)[OH]4)NCCC(=O)[O-])([OH]C)[OH]C.CO.CO.O
• Title of publication: Optimizing the morphology of calcium d-pantothenate by controlling phase transformation processes
• Authors of publication: Han, Dandan; Du, Shichao; Wu, Songgu; Ouyang, Ruiling; Gong, Junbo
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 10
• Pages of publication: 2162 - 2173
• a: 12.428 ± 0.003 Å
• b: 13.933 ± 0.003 Å
• c: 18.288 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3166.7 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1205
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No