Information card for entry 7019089

Structure parameters

• Common name: tetrakis(4-amino-1-hydroxy-1-(hydroxy-oxido-phosphoryl)- butyl)phosphonatodiaquadicopper(ii) di-hydrate
• Chemical name: tetrakis[4-amino-1-hydroxy-1-(hydroxy-oxido-phosphoryl)- butyl]phosphonatodiaquadicopper(II) di-hydrate
• Formula: C16 H56 Cu2 N4 O32 P8
• Calculated formula: C16 H52 Cu2 N4 O32 P8
• SMILES: [Cu]123(OP(=O)(C(CCC[NH3+])(O)P(=[O][Cu]45(OP(=O)(O)C(O)(P(=O)(O)O4)CCC[NH3+])(OP(=O)(C(CCC[NH3+])(O)P(=[O]2)(O)O5)O)[OH2])(O)O3)O)([OH2])OP(=O)(O)C(O)(P(=O)(O)O1)CCC[NH3+].O.O
• Title of publication: Bisphosphonate metal complexes as selective inhibitors of Trypanosoma cruzi farnesyl diphosphate synthase.
• Authors of publication: Demoro, Bruno; Caruso, Francesco; Rossi, Miriam; Benítez, Diego; González, Mercedes; Cerecetto, Hugo; Galizzi, Melina; Malayil, Leena; Docampo, Roberto; Faccio, Ricardo; Mombrú, Alvaro W; Gambino, Dinorah; Otero, Lucía
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 21
• Pages of publication: 6468 - 6476
• a: 12.5988 ± 0.0014 Å
• b: 13.3968 ± 0.0015 Å
• c: 12.5122 ± 0.0014 Å
• α: 90°
• β: 110.935 ± 0.001°
• γ: 90°
• Cell volume: 1972.4 ± 0.4 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 6
• 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: 0.0668
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No