Information card for entry 4305336

Structure parameters

• Formula: C102 H136 Ba2 N8 O26 P4
• Calculated formula: C102 H136 Ba2 N8 O26 P4
• SMILES: c1(c(cccc1C(C)C)C(C)C)OP12=[O][Ba]34([n]5cccc6c5c5c(cc6)ccc[n]35)([n]3cccc5c3c3c(cc5)ccc[n]43)(OP3(=[O][Ba]45([n]6cccc7c6c6c(cc7)ccc[n]46)([n]4cccc6c4c4c(cc6)ccc[n]54)(O2)([OH]3)(OP(=O)(O)Oc2c(cccc2C(C)C)C(C)C)[OH2])Oc2c(cccc2C(C)C)C(C)C)([OH]1)(OP(=O)(O)Oc1c(cccc1C(C)C)C(C)C)[OH2].CO.CO.CO.O.CO.CO.CO.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: 15.062 ± 0.0011 Å
• b: 15.3816 ± 0.0011 Å
• c: 24.0717 ± 0.0015 Å
• α: 90°
• β: 105.72 ± 0.008°
• γ: 90°
• Cell volume: 5368.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No