Information card for entry 7019090

Structure parameters

• Common name: (bis((3-amino-1-hydroxypropane-1,1- diyl)bis(phosphonato))nickel(ii)diaqua)
• Chemical name: {bis[(3-amino-1-hydroxypropane-1,1-diyl)bis(phosphonato)]nickel(II)diaqua}
• Formula: C6 H24 N2 Ni O16 P4
• Calculated formula: C6 H24 N2 Ni O16 P4
• SMILES: [NH3+]CCC1(O)P(=O)(O[Ni]2(OP1(=O)O)(OP(=O)(C(CC[NH3+])(O)P(=O)(O2)O)O)([OH2])[OH2])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: 7.338 ± 0.002 Å
• b: 10.831 ± 0.004 Å
• c: 10.907 ± 0.004 Å
• α: 90°
• β: 94.356 ± 0.004°
• γ: 90°
• Cell volume: 864.4 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No