Information card for entry 1529887

Structure parameters

• Formula: C12 H30 N2 O8 P2
• Calculated formula: C12 H30 N2 O8 P2
• SMILES: P(=O)([O-])(OCC)Cc1ccc(cc1)CP(=O)([O-])OCC.O.O.[NH4+].[NH4+]
• 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: 13.079 ± 0.003 Å
• b: 9.117 ± 0.0018 Å
• c: 8.934 ± 0.0018 Å
• α: 90 ± 0.03°
• β: 107.82 ± 0.03°
• γ: 90 ± 0.03°
• Cell volume: 1014.2 ± 0.4 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: 0.0496
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No