Information card for entry 4330581

Structure parameters

• Formula: C20 H22 F6 N4 O5 Zn Zr
• Calculated formula: C20 H22 F6 N4 O5 Zn Zr
• SMILES: [Zr](F)(F)(F)(F)([F-])[F-].[Zn]12([OH2])([OH2])([n]3ccccc3c3[n]2cccc3)[n]2ccccc2c2[n]1cccc2.O.O.O
• Title of publication: Preservation of Chirality and Polarity between Chiral and Polar Building Units in the Solid State
• Authors of publication: Romain Gautier; Kenneth R. Poeppelmeier
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 10613 - 10618
• a: 14.87 ± 0.0005 Å
• b: 13.7295 ± 0.0005 Å
• c: 13.1071 ± 0.0005 Å
• α: 90°
• β: 105.561 ± 0.002°
• γ: 90°
• Cell volume: 2577.83 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No