Information card for entry 4305338

Structure parameters

• Formula: C24 H70 Ba2 O26 P2
• Calculated formula: C24 H70 Ba2 O26 P2
• SMILES: [Ba]123([OH2][Ba]([OH2]1)([OH2]2)([OH2]3)([OH2])([OH2])([OH2])([OH2])[OH2])([OH2])([OH2])([OH2])([OH2])[OH2].P(=O)([O-])([O-])Oc1c(cccc1C(C)C)C(C)C.P(=O)([O-])([O-])Oc1c(cccc1C(C)C)C(C)C.O.O.O.O
• Title of publication: Cooperative Binding of Phosphate Anion and a Neutral Nitrogen Donor to Alkaline-Earth Metal Ions. Investigation of Group 2 Metal-Organophosphate Interaction in the Absence and Presence of 1,10-Phenanthroline
• Authors of publication: Ramaswamy Murugavel; Subramaniam Kuppuswamy; Sören Randoll
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 6028 - 6039
• a: 12.1326 ± 0.0005 Å
• b: 10.9146 ± 0.0006 Å
• c: 34.4456 ± 0.0015 Å
• α: 90 ± 0.004°
• β: 91.437 ± 0.004°
• γ: 90 ± 0.004°
• Cell volume: 4559.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0645
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No