Information card for entry 4322166

Structure parameters

• Formula: C20 H22 Cu F5 N6 Nb O3
• Calculated formula: C20 H22 Cu F5 N6 Nb O3
• SMILES: [Nb](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: 9.472 ± 0.0004 Å
• b: 19.3027 ± 0.0008 Å
• c: 13.0634 ± 0.0005 Å
• α: 90°
• β: 91.155 ± 0.001°
• γ: 90°
• Cell volume: 2387.96 ± 0.17 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 153 ± 1 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: 0.0234
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for all reflections: 0.025
• Weighted residual factors for all reflections included in the refinement: 0.025
• Goodness-of-fit parameter for all reflections: 2.002
• Goodness-of-fit parameter for all reflections included in the refinement: 2
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No