Information card for entry 7104397

Structure parameters

• Formula: C44 H36 F6 N8 O6 S2 Zn
• Calculated formula: C44 H36 F6 N8 O6 S2 Zn
• SMILES: c12cccc3C=[N]([Zn]45([n]13)([N](c1ccccc1)=C2)[N](c1ccccc1)=Cc1cccc(C=[N]5c2ccccc2)[n]41)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-].N#CC.C(F)(F)(F)S(=O)(=O)[O-].C(#N)C
• 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: 8.2081 ± 0.0003 Å
• b: 14.5003 ± 0.0005 Å
• c: 18.7227 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2228.37 ± 0.14 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• Space group number: 18
• Hermann-Mauguin space group symbol: P 2 21 21
• Hall space group symbol: P 2bc 2
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for all reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0363
• Weighted residual factors for all reflections included in the refinement: 0.0363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No