Information card for entry 4304457

Structure parameters

• Formula: C17 H12 F3 N3 O3 S
• Calculated formula: C17 H12 F3 N3 O3 S
• SMILES: c1ccc(C(=c2ccc[nH+]2)c2ccc(cc2)C#N)[nH]1.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Many Faces of Dipyrrins: from Hydrogen-Bonded Networks to Homo- and Heteronuclear Metallamacrocycles
• Authors of publication: Domingo Salazar-Mendoza; Stéphane A. Baudron; Mir Wais Hosseini
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 766 - 768
• a: 10.0624 ± 0.0006 Å
• b: 10.3247 ± 0.0006 Å
• c: 16.6996 ± 0.0009 Å
• α: 90°
• β: 91.643 ± 0.002°
• γ: 90°
• Cell volume: 1734.23 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.068
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No