Information card for entry 4329362

Structure parameters

• Formula: C128 H315 N7 O53 Ta12
• Calculated formula: C120 H268 N7 O40.5 Ta12
• SMILES: [N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.O1CCCC1.O1CCCC1.[Ta]1234([O]5678[Ta]9%10(O3)(O[Ta]38(O2)(O[Ta]26(O1)(O[Ta]7(O4)(O9)(O[Ta]5(O%10)(O3)(O2)=O)=O)=O)=O)=O)=O.[Ta]1234([O]5678[Ta]9%10%11(O[Ta]%126(O4)(O[Ta]8(O1)(O[Ta]5(O2)(O[Ta]7(O3)(O%10)(=O)O%12)(O%11)=O)(O9)=O)=O)=O)=O.O
• Title of publication: Long Hydrogen-Bonded Rod of Molecular Oxide: A Hexatantalate Tetramer
• Authors of publication: Miki Matsumoto; Yoshiki Ozawa; Atsushi Yagasaki
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 5991 - 5993
• a: 20.6354 ± 0.0005 Å
• b: 25.5951 ± 0.0007 Å
• c: 37.2058 ± 0.0008 Å
• α: 77.092 ± 0.001°
• β: 86.177 ± 0.001°
• γ: 88.683 ± 0.001°
• Cell volume: 19110.9 ± 0.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2019
• Residual factor for significantly intense reflections: 0.0917
• Weighted residual factors for significantly intense reflections: 0.2244
• Weighted residual factors for all reflections included in the refinement: 0.2794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No