Information card for entry 4301358

Structure parameters

• Formula: C10 H42 Ba N2 O20 P4
• Calculated formula: C10 H42 Ba N2 O20 P4
• SMILES: C(CCCCC[NH+](CP(=O)(O)[O-])CP(=O)([O-])O)[NH+](CP(=O)([O-])O)CP(=O)(O)[O-].O.O.[Ba]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2]
• Title of publication: Metal Tetraphosphonate "Wires" and Their Corrosion Inhibiting Passive Films
• Authors of publication: Konstantinos D. Demadis; Eleni Barouda; Raphael G. Raptis; Hong Zhao
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 819 - 821
• a: 14.084 ± 0.004 Å
• b: 6.0158 ± 0.0015 Å
• c: 33.793 ± 0.009 Å
• α: 90°
• β: 100.717 ± 0.004°
• γ: 90°
• Cell volume: 2813.2 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0361
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.281
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No