Information card for entry 4322167

Structure parameters

• Formula: C20 H22 Cu F5 N6 O3 Ta
• Calculated formula: C20 H22 Cu F5 N6 O3 Ta
• SMILES: [Ta](F)(F)(F)(F)(F)O[Cu]12([n]3ccccc3Nc3[n]1cccc3)[n]1ccccc1Nc1[n]2cccc1.O.O
• Title of publication: Cu(C10H9N3)2MOF5.2H2O (M = Nb, Ta): Aligned [MOF5]2- Oxide Fluoride Anions
• Authors of publication: Alexander J. Norquist; Charlotte L. Stern; Kenneth R. Poeppelmeier
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 3448 - 3449
• a: 9.489 ± 0.0004 Å
• b: 19.332 ± 0.0008 Å
• c: 13.1053 ± 0.0006 Å
• α: 90°
• β: 91.253 ± 0.001°
• γ: 90°
• Cell volume: 2403.48 ± 0.18 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 7
• 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: 0.0185
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for all reflections: 0.022
• Weighted residual factors for all reflections included in the refinement: 0.022
• Goodness-of-fit parameter for all reflections: 1.398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.4
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No