Information card for entry 7704059

Structure parameters

• Formula: C43 H72 N7 O20.5 P2 Zn2
• Calculated formula: C43 H46 N7 O8 P2 Zn2
• SMILES: [Zn]12345[O]6[Zn]789([N](Cc%10c6c(cc(c%10)CC[NH2+]Cc6ccccc6)C[N]1(Cc1cccc[n]21)Cc1cccc[n]31)(Cc1cccc[n]71)Cc1cccc[n]81)OP(=O)(C(P(=O)(O9)O5)([O-])C)O4
• Title of publication: Molecular recognition of bisphosphonate-based drugs by di-zinc receptors in aqueous solution and on gold nanoparticles.
• Authors of publication: Torres-Huerta, Aaron; Chan, Tiffany G.; White, Andrew J. P.; Vilar, Ramon
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 18
• Pages of publication: 5939 - 5948
• a: 13.6466 ± 0.0011 Å
• b: 14.0282 ± 0.0007 Å
• c: 16.2009 ± 0.0009 Å
• α: 91.859 ± 0.004°
• β: 96.471 ± 0.005°
• γ: 117.397 ± 0.007°
• Cell volume: 2723.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No