Information card for entry 7117541

Structure parameters

• Formula: C13 H8 Ca F4 N2 O8
• Calculated formula: C13 H8 Ca F4 N2 O8
• 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: 14.2384 ± 0.001 Å
• b: 16.3862 ± 0.0011 Å
• c: 6.845 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1597.03 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No