Information card for entry 4509390

Structure parameters

• Formula: C6 H14 Na2 O8 P2
• Calculated formula: C6 H14 Na2 O8 P2
• SMILES: [Na+].[Na+].O.P(=O)([O-])(OP(=O)([O-])CC/C=C(CO)\C)O
• Title of publication: Structural and Physicochemical Characterization of a Solid Solution Produced by Antisolvent Crystallization of a New Phosphoantigen
• Authors of publication: Descamps, Guillaume; Cartigny, Yohann; Sanselme, Morgane; Petit, Marie-Noëlle; Petit, Samuel; Aubin, Eric; Coquerel, Gérard
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 3910
• a: 12.2012 ± 0.0015 Å
• b: 11.0296 ± 0.0014 Å
• c: 9.4947 ± 0.0012 Å
• α: 90°
• β: 92.928 ± 0.002°
• γ: 90°
• Cell volume: 1276.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0411
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No