Information card for entry 4511547

Structure parameters

• Formula: C14 H26 N4 O12 P4
• Calculated formula: C14 H26 N4 O12 P4
• SMILES: P(=O)(O)([O-])C[NH2+]CP(=O)(O)[O-].P(=O)([O-])(O)C[NH2+]CP(=O)([O-])O.[nH+]1c(cccc1)c1[nH+]cccc1
• 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: 10.8497 ± 0.0008 Å
• b: 12.8209 ± 0.001 Å
• c: 17.2248 ± 0.0014 Å
• α: 105.195 ± 0.001°
• β: 90.871 ± 0.001°
• γ: 98.22 ± 0.001°
• Cell volume: 2285 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4504982
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No