Information card for entry 4321913

Structure parameters

• Formula: C31 H37 Ba Cl2 N5 O11
• Calculated formula: C31 H37 Ba Cl2 N5 O11
• SMILES: [Ba]12345678(OCl(=[O]1)(=O)=O)(OCl(=O)(=O)=O)[n]1c9cccc1C=[N]3c1ccccc1C[N]14CC[O]5CC[N]6(CC[O]7CC[O]8CC1)Cc1ccccc1[N]2=C9
• Title of publication: Barium Templating Schiff-Base Lateral Macrobicycles
• Authors of publication: David Esteban; Daniel Bañobre; Rufina Bastida; Andrés de Blas; Alejandro Macías; Adolfo Rodríguez; Teresa Rodríguez-Blas; David E. Fenton; Harry Adams; José Mahía
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 1937 - 1944
• a: 20.6001 ± 0.0002 Å
• b: 15.9333 ± 0.0002 Å
• c: 22.4867 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7380.75 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No