Information card for entry 4025325

Structure parameters

• Formula: C19 H25 Br2 N5 O5
• Calculated formula: C19 H25 Br2 N5 O5
• SMILES: [Br-].[Br-].n1c(cccc1C(=O)Nc1c[n+](ccc1)C)C(=O)Nc1c[n+](ccc1)C.O.O.O
• Title of publication: Recognition of Anions and Neutral Guests by Dicationic Pyridine-2,6-dicarboxamide Receptors
• Authors of publication: Alejandro Dorazco-González; Herbert Höpfl; Felipe Medrano; Anatoly K. Yatsimirsky
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 2259 - 2273
• a: 7.4711 ± 0.0008 Å
• b: 11.0507 ± 0.0012 Å
• c: 14.3526 ± 0.0015 Å
• α: 104.137 ± 0.002°
• β: 98.819 ± 0.002°
• γ: 94.323 ± 0.002°
• Cell volume: 1127.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No