Information card for entry 7119014

Structure parameters

• Formula: C55 H31 N3
• Calculated formula: C55 H31 N3
• SMILES: c1cc(c2nc3ccc4ccc5ccc6ccc7ccccc7c6c5c4c3cc2)nc(c1)c1nc2ccc3ccc4ccc5ccc6ccccc6c5c4c3c2cc1
• Title of publication: Conformational changes and chiroptical switching of enantiopure bis-helicenic terpyridine upon Zn^2+^ binding
• Authors of publication: Helena Isla; Monika Srebro-Hooper; Marion Jean; Nicolas Vanthuyne; Thierry Roisnel; Jamie L. Lunkley; Gilles Muller; J. A. Gareth Williams; Jochen Autschbach; Jeanne Crassous
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 5932
• a: 8.9558 ± 0.0008 Å
• b: 11.4826 ± 0.0007 Å
• c: 21.7545 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2237.1 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 2 21
• Hall space group symbol: P 2ac 2ac
• Residual factor for all reflections: 0.1014
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.2137
• Weighted residual factors for all reflections included in the refinement: 0.2221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No