Information card for entry 7117540

Structure parameters

• Formula: C13 H6 Ca F4 N2 O7
• Calculated formula: C13 H6 Ca F4 N2 O7
• Title of publication: Metal-organic fireworks: MOFs as integrated structural scaffolds for pyrotechnic materials
• Authors of publication: L. H. Blair; A. Colakel; R. M. Vrcelj; I. Sinclair; S. J. Coles
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 12185
• a: 4.4398 ± 0.0003 Å
• b: 23.038 ± 0.0018 Å
• c: 14.3878 ± 0.0009 Å
• α: 90°
• β: 96.661 ± 0.006°
• γ: 90°
• Cell volume: 1461.71 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1085
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No