Information card for entry 2311858

Structure parameters

• Common name: Mg-Valinomycin
• Chemical name: Valinomycin hexaaquamagnesium bis(trifluoromethanesulfonate) trihydrate
• Formula: C56 H108 F6 Mg N6 O33 S2
• Calculated formula: C56 H102 F6 Mg N6 O30 S2
• SMILES: C(F)(S(=O)(=O)[O-])(F)F.C(S(=O)(=O)[O-])(F)(F)F.C1(=O)O[C@@H](C(N[C@@H](C(=O)O[C@H](C(N[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(N[C@H](C(C)C)C(=O)O[C@@H](C)C(N[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(N[C@H](C(C)C)C(=O)O[C@@H](C)C(N[C@H]1C(C)C)=O)=O)=O)=O)=O)C)C(C)C)=O)C(C)C.[OH2][Mg]([OH2])([OH2])([OH2])([OH2])[OH2]
• Title of publication: The structure of a valinomycin-hexaaquamagnesium trifluoromethanesulfonate compound.
• Authors of publication: Fujita, Megumi; Kazerouni, Amaan M.; Bacsa, John
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2016
• Journal volume: 72
• Journal issue: Pt 8
• Pages of publication: 627 - 633
• a: 16.4188 ± 0.0005 Å
• b: 16.4188 ± 0.0005 Å
• c: 8.8395 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2063.67 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 143
• Hermann-Mauguin space group symbol: P 3
• Hall space group symbol: P 3
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No