Information card for entry 7104400

Structure parameters

• Formula: C78 H65 B4 F16 Fe2 N13 O
• Calculated formula: C78 H65 B4 F16 Fe2 N13 O
• SMILES: [Fe]1234([n]5c(cccc5C=[N]1c1ccccc1)C=[N]2c1ccccc1)[n]1c(cccc1C=[N]3c1ccccc1)C=[N]4c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O.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: 8.1717 ± 0.0005 Å
• b: 46.7421 ± 0.0002 Å
• c: 19.9558 ± 0.0004 Å
• α: 90°
• β: 101.11 ± 0.02°
• γ: 90°
• Cell volume: 7479.5 ± 0.7 ų
• Cell temperature: 175 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: 0.3169
• Residual factor for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections: 0.0959
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0469
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No