Information card for entry 4117079

Structure parameters

• Formula: C13 H10 F2 N2
• Calculated formula: C13 H10 F2 N2
• SMILES: N(=C\Nc1ccc(F)cc1)/c1ccc(F)cc1
• Title of publication: Combined X-ray Diffraction and 15N CPMAS NMR Study of Molecular Structure and Proton Order/Disorder Phenomena in Cyclic N,N'-Bisarylformamidine Dimers
• Authors of publication: Romana Anulewicz; Iwona Wawer; Tadeusz Marek Krygowski; Ferdinand Männle; Hans-Heinrich Limbach
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 12223 - 12230
• a: 10.882 ± 0.002 Å
• b: 10.93 ± 0.002 Å
• c: 11.326 ± 0.002 Å
• α: 69.51 ± 0.03°
• β: 65.7 ± 0.03°
• γ: 72.12 ± 0.03°
• Cell volume: 1128.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections: 0.1383
• Weighted residual factors for significantly intense reflections: 0.1156
• Goodness-of-fit parameter for all reflections: 0.928
• Goodness-of-fit parameter for significantly intense reflections: 0.947
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No