Information card for entry 7153244

Structure parameters

• Formula: C20 H22 Cl N3
• Calculated formula: C20 H22 Cl N3
• SMILES: ClC1=C(N(CC(C)C)CC(C)C)c2ccccc2C1=C(C#N)C#N
• Title of publication: Simple 1-dicyanomethylene-2-chloro-3-aminoindene push-pull chromophores: applications in cation and anion sensing.
• Authors of publication: Basurto, Sara; Miguel, Daniel; Moreno, Daniel; Neo, Ana G.; Quesada, Roberto; Torroba, Tomás
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 552 - 558
• a: 8.3304 ± 0.0016 Å
• b: 9.1897 ± 0.0018 Å
• c: 13.096 ± 0.003 Å
• α: 92.955 ± 0.004°
• β: 97.382 ± 0.004°
• γ: 108.536 ± 0.004°
• Cell volume: 938.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1733
• Weighted residual factors for all reflections included in the refinement: 0.1891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No