Information card for entry 4321912

Structure parameters

• Formula: C24 H36 Ba Cl2 N4 O11
• Calculated formula: C24 H36 Ba Cl2 N4 O11
• SMILES: [Ba]1234567([O]8CC[N]5(CC[O]1CC[O]2CC[N]6(CC8)Cc1ccccc1[NH2]3)Cc1ccccc1[NH2]4)OCl(=O)(=O)=[O]7.Cl(=O)(=O)(=O)[O-]
• 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: 14.04 ± 0.005 Å
• b: 14.042 ± 0.006 Å
• c: 15.556 ± 0.007 Å
• α: 90°
• β: 91.75 ± 0.03°
• γ: 90°
• Cell volume: 3065 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections: 0.1107
• Weighted residual factors for significantly intense reflections: 0.1002
• Goodness-of-fit parameter for all reflections: 1.019
• Goodness-of-fit parameter for significantly intense reflections: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No