Information card for entry 4504980

Structure parameters

• Formula: C2 H11 N O7 P2
• Calculated formula: C2 H11 N O7 P2
• SMILES: [NH2+](CP(=O)(O)[O-])CP(=O)(O)[O-].[OH3+]
• Title of publication: Crystal Engineered Acid–Base Complexes with 2D and 3D Hydrogen Bonding Systems Using a Bisphosphonic Acid as the Building Block
• Authors of publication: Kong, Deyuan; McBee, Jennifer L.; Clearfield, Abraham
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 643 - 649
• a: 7.4589 ± 0.0015 Å
• b: 8.1654 ± 0.0016 Å
• c: 13.538 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 824.5 ± 0.3 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: 0.0317
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No