Information card for entry 7131606

Structure parameters

• Formula: C88 H86 Cl3 N9 O18 Zn2
• Calculated formula: C88 H86 Cl3 N9 O18 Zn2
• SMILES: [Zn]123(OC(=O)[C@H](OC)c4ccccc4)[N](Cc4[n]1c(ccc4)c1c4ccccc4cc4ccccc14)(Cc1[n]2cccc1)Cc1[n]3cccc1.[Zn]123(OC(=O)[C@H](OC)c4ccccc4)[N](Cc4[n]1c(ccc4)c1c4ccccc4cc4ccccc14)(Cc1[n]2cccc1)Cc1[n]3cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[NH+](CC)(CC)CC
• Title of publication: Fluorescence detected circular dichroism (FDCD) of a stereodynamic probe.
• Authors of publication: Penasa, Roberto; Begato, Federico; Licini, Giulia; Wurst, Klaus; Abbate, Sergio; Longhi, Giovanna; Zonta, Cristiano
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 44
• Pages of publication: 6714 - 6717
• a: 11.0621 ± 0.0006 Å
• b: 13.6834 ± 0.0007 Å
• c: 15.7489 ± 0.0008 Å
• α: 77.7324 ± 0.0008°
• β: 71.3068 ± 0.0014°
• γ: 68.6923 ± 0.0013°
• Cell volume: 2091.27 ± 0.19 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No