Information card for entry 1502996

Structure parameters

• Formula: C12 H9 F N4 O4
• Calculated formula: C12 H9 F N4 O4
• SMILES: c1(cc(c(cc1N(=O)=O)N(=O)=O)F)Nc1c(cccc1)N
• Title of publication: Unprecedented tunable tetraazamacrocycles.
• Authors of publication: Haddoub, Rose; Touil, Mounia; Raimundo, Jean-Manuel; Siri, Olivier
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 2722 - 2725
• a: 15.1272 ± 0.0005 Å
• b: 5.4965 ± 0.0002 Å
• c: 16.83 ± 0.0008 Å
• α: 90°
• β: 114.777 ± 0.002°
• γ: 90°
• Cell volume: 1270.54 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1268
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No