Information card for entry 4510948

Structure parameters

• Formula: C4 H32 Ca3 O26 P2
• Calculated formula: C4 H32 Ca3 O26 P2
• SMILES: [Ca]12(OP(=O)([C@H]3C(=[O]1)O[Ca]([OH]3)([OH2])([OH2])([OH2])([OH2])([OH2])[OH2])[O-])([OH2])(OP(=O)([C@@H]1C(=[O]2)O[Ca]([OH]1)([OH2])([OH2])([OH2])([OH2])([OH2])[OH2])[O-])[OH2]
• Title of publication: Single-Crystalline Thin Films by a Rare Molecular Calcium Carboxyphosphonate Trimer Offer Prophylaxis From Metallic Corrosion
• Authors of publication: Demadis, Konstantinos D.; Papadaki, Maria
• Journal of publication: ACS Applied Materials & Interfaces
• Year of publication: 2010
• Journal volume: 2
• Journal issue: 7
• Pages of publication: 1814
• a: 6.2994 ± 0.0001 Å
• b: 9.2525 ± 0.0002 Å
• c: 11.2079 ± 0.0002 Å
• α: 66.7085 ± 0.0011°
• β: 86.1892 ± 0.0011°
• γ: 87.2087 ± 0.001°
• Cell volume: 598.51 ± 0.02 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0234
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No