Information card for entry 7119060

Structure parameters

• Formula: C28 H29 I2 N3 O2
• Calculated formula: C28 H29 I2 N3 O2
• SMILES: c1c(cc[n+]2CCc3c(c(c4CC[n+]5ccc6ccccc6c5c4c3c12)C)C)C.CN(=O)=O.[I-].[I-]
• Title of publication: Intense chirality induction in nitrile solvents by a helquat dye monitored by near resonance Raman scattering
• Authors of publication: Jaroslav Sebestik; Filip Teply; Ivana Cisarova; Jan Vavra; Dusan Koval; Petr Bour
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 6257
• a: 7.9386 ± 0.0002 Å
• b: 17.6476 ± 0.0004 Å
• c: 19.6814 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2757.31 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0199
• Residual factor for significantly intense reflections: 0.0181
• Weighted residual factors for significantly intense reflections: 0.0417
• Weighted residual factors for all reflections included in the refinement: 0.0425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No