Information card for entry 7223927

Structure parameters

• Formula: C8 H30 N4 O13 P4
• Calculated formula: C8 H30 N4 O13 P4
• SMILES: C([NH3+])(P(=O)(O)[O-])(P(=O)(O)[O-])C.C1[NH2+]CC[NH2+]C1.O.C(C)([NH3+])(P(=O)(O)[O-])P(=O)([O-])O
• Title of publication: Hydrous salts of 1-aminoethylidenediphosphonic acid and piperazidine: temperature induced reversible structural transformation in humid environment
• Authors of publication: Yuan, Liangjie; Tian, Di; Chen, Shuo-ping; Li, Lang
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 22.6149 ± 0.0019 Å
• b: 6.6814 ± 0.0006 Å
• c: 13.5696 ± 0.0012 Å
• α: 90°
• β: 100.598 ± 0.001°
• γ: 90°
• Cell volume: 2015.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No