Information card for entry 4509070

Structure parameters

• Formula: C6 H26 N4 O12 P4
• Calculated formula: C6 H26 N4 O12 P4
• SMILES: C(P(=O)([O-])O)[NH+](CP(=O)([O-])O)CC[NH+](CP(=O)(O)[O-])CP(=O)(O)[O-].[NH4+].[NH4+]
• Title of publication: Inorganic−Organic Hybrid Molecular Ribbons Based on Chelating/Bridging, “Pincer” Tetraphosphonates, and Alkaline-Earth Metals
• Authors of publication: Demadis, Konstantinos D.; Barouda, Eleni; Stavgianoudaki, Nikoleta; Zhao, Hong
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 1250
• a: 8.0117 ± 0.0017 Å
• b: 6.8313 ± 0.0009 Å
• c: 16.5259 ± 0.0017 Å
• α: 90°
• β: 98.758 ± 0.011°
• γ: 90°
• Cell volume: 893.9 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0385
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No