Information card for entry 4305873

Structure parameters

• Formula: C10 H13 N O2
• Calculated formula: C10 H13 N O2
• SMILES: [NH2+](CCC(=O)[O-])Cc1ccccc1
• Title of publication: Macrocyclic Diorganotin Complexes of γ-Amino Acid Dithiocarbamates as Hosts for Ion-Pair Recognition
• Authors of publication: Jorge Cruz-Huerta; Manuel Carillo-Morales; Ericka Santacruz-Juárez; Irán F. Hernández-Ahuactzi; Jaime Escalante-García; Carolina Godoy-Alcantar; Jorge A. Guerrero-Alvarez; Herbert Höpfl; Hugo Morales-Rojas; Mario Sánchez
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 9874 - 9885
• a: 10.3641 ± 0.0011 Å
• b: 9.4025 ± 0.001 Å
• c: 9.2553 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 901.91 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.492
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No