Information card for entry 4309148

Structure parameters

• Formula: C18 H36 Ba N10 O6
• Calculated formula: C18 H36 Ba N10 O6
• 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: 8.3476 ± 0.0007 Å
• b: 14.6417 ± 0.0012 Å
• c: 10.913 ± 0.0009 Å
• α: 90°
• β: 103.916 ± 0.003°
• γ: 90°
• Cell volume: 1294.67 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0276
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No