Information card for entry 4309147

Structure parameters

• Formula: C26 H52 Ba N10 O6
• Calculated formula: C26 H52 Ba N10 O6
• SMILES: [Ba]1234567(n8[n]6nc(N(C(C)C)C(C)C)n8)(n6[n]7nc(N(C(C)C)C(C)C)n6)[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6
• Title of publication: Weak Carbon-Hydrogen-Nitrogen Interactions Affect the Heterocyclic Ligand Bonding Modes in Barium Complexes Containing η2-Tetrazolato and η2-Pentazolato Ligands
• Authors of publication: Issam Kobrsi; John E. Knox; Mary Jane Heeg; H. Bernhard Schlegel; Charles H. Winter
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 4894 - 4896
• a: 7.8072 ± 0.0002 Å
• b: 14.0965 ± 0.0004 Å
• c: 15.9181 ± 0.0005 Å
• α: 90°
• β: 97.735 ± 0.001°
• γ: 90°
• Cell volume: 1735.91 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No