Information card for entry 1529888

Structure parameters

• Formula: C12 H18 Na2 O12 P2
• Calculated formula: C12 H18 Na2 O12 P2
• SMILES: P(=O)(OCC)([O-])Cc1ccc(cc1)P(=O)(OCC)[O-].[Na+].[Na+].O.O.O.O.O.O
• Title of publication: Molecular Structures of the Products of a Diphosphonate Ester Building Block with Lewis Bases.
• Authors of publication: Li, Yufeng; Jian, Fangfang
• Journal of publication: Molecules (Basel, Switzerland)
• Year of publication: 2015
• Journal volume: 20
• Journal issue: 8
• Pages of publication: 14435 - 14450
• a: 8.201 ± 0.0016 Å
• b: 28.502 ± 0.006 Å
• c: 9.712 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2270.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1459
• Residual factor for significantly intense reflections: 0.0962
• Weighted residual factors for significantly intense reflections: 0.2405
• Weighted residual factors for all reflections included in the refinement: 0.2891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No