Information card for entry 4509071

Structure parameters

• Formula: C6 H24 Ca N2 O15 P4
• Calculated formula: C6 H24 Ca N2 O15 P4
• SMILES: O.O.[Ca]1([OH2])([OH2])OP(=O)(O)C[NH+](CP(=O)(O)O2)CC[NH+](CP(=O)(O)O1)CP(=O)(O)O[Ca]21([OH2])([OH2])OP(=O)(O)C[NH+](CP(=O)(O)[O-])CC[NH+](CP(=O)(O)O1)CP(=O)(O)[O-]
• 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: 13.206 ± 0.003 Å
• b: 10.368 ± 0.002 Å
• c: 13.763 ± 0.003 Å
• α: 90°
• β: 97.367 ± 0.018°
• γ: 90°
• Cell volume: 1868.9 ± 0.7 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: 0.0439
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No