Information card for entry 7054254

Structure parameters

• Formula: C11 H F13 N2
• Calculated formula: C11 H F13 N2
• SMILES: c1(c2c(c(c(c(c2[nH]n1)F)F)F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Title of publication: Perfluorinated 1H-indazoles and hydrotris(indazol-1-yl)borates. Supramolecular organization and a new synthetic procedure to form scorpionate ligands
• Authors of publication: Muñoz, Bianca K.; Ojo, Wilfried-Solo; Jacob, Kane; Romero, Nuria; Vendier, Laure; Despagnet-Ayoub, Emmanuelle; Etienne, Michel
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 6
• Pages of publication: 2451
• a: 9.3577 ± 0.0005 Å
• b: 5.1436 ± 0.0002 Å
• c: 27.2757 ± 0.0012 Å
• α: 90°
• β: 99.507 ± 0.005°
• γ: 90°
• Cell volume: 1294.81 ± 0.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No