Information card for entry 7104403

Structure parameters

• Formula: C44 H36 F6 N8 O10 S2 Zn
• Calculated formula: C44 H36 F6 N8 O10 S2 Zn
• SMILES: [Zn]1234([N](c5ccc(O)cc5)=Cc5cccc([n]15)C=[N]2c1ccc(cc1)O)[N](c1ccc(O)cc1)=Cc1cccc([n]31)C=[N]4c1ccc(O)cc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC.N#CC
• Title of publication: Constitutional self-sorting of homochiral supramolecular helical single crystals from achiral components.
• Authors of publication: Dumitru, Florina; Legrand, Yves-Marie; Van der Lee, Arie; Barboiu, Mihail
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 19
• Pages of publication: 2667 - 2669
• a: 25.526 ± 0.002 Å
• b: 8.2795 ± 0.0005 Å
• c: 23.826 ± 0.002 Å
• α: 90°
• β: 113.137 ± 0.006°
• γ: 90°
• Cell volume: 4630.4 ± 0.6 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2709
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.0554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1693
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No