Information card for entry 7153200

Structure parameters

• Formula: C46 H38 F12 N4 O8
• Calculated formula: C46 H38 F12 N4 O8
• SMILES: c1(c2ccccc2[nH+]c2c1CCCC2)Nc1ccc(cc1)c1ccc(Nc2c3c([nH+]c4c2CCCC4)cccc3)cc1.FC(C(=O)O)(F)F.O=C([O-])C(F)(F)F.FC(F)(F)C(=O)O.[O-]C(=O)C(F)(F)F
• Title of publication: Synthesis, kinetic studies and molecular modeling of novel tacrine dimers as cholinesterase inhibitors.
• Authors of publication: de Aquino, Roney Anderson Nascimento; Modolo, Luzia Valentina; Alves, Rosemeire Brondi; de Fátima, Angelo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 48
• Pages of publication: 8395 - 8409
• a: 9.7578 ± 0.0002 Å
• b: 11.2552 ± 0.0003 Å
• c: 11.8308 ± 0.0003 Å
• α: 115.403 ± 0.002°
• β: 97.181 ± 0.002°
• γ: 106.9 ± 0.002°
• Cell volume: 1075.12 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No