Information card for entry 7119012

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: 13.9705 ± 0.0006 Å
• b: 34.3796 ± 0.0016 Å
• c: 8.1479 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3913.4 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 36
• Hermann-Mauguin space group symbol: C c m 21
• Hall space group symbol: C 2c -2c
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No