Information card for entry 4313880

Structure parameters

• Formula: C28 H42 Ba N6 O5 S2
• Calculated formula: C28 H42 Ba N6 O5 S2
• Title of publication: Templating Schiff-Base Lateral Macrobicycles: An Experimental and Theoretical Structural Study of the Intermediates
• Authors of publication: Carlos Platas-Iglesias; David Esteban; Vicente Ojea; Fernando Avecilla; Andrés de Blas; Teresa Rodríguez-Blas
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 4299 - 4307
• a: 9.954 ± 0.005 Å
• b: 29.193 ± 0.005 Å
• c: 11.313 ± 0.005 Å
• α: 90°
• β: 91.371 ± 0.005°
• γ: 90°
• Cell volume: 3286 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No