Information card for entry 4033603

Structure parameters

• Formula: C4 H8 Cl F2 N
• Calculated formula: C4 H8 Cl F2 N
• SMILES: [Cl-].[NH3+]C1C(F)(F)CC1
• Title of publication: Last of the gem-Difluorocycloalkanes: Synthesis and Characterization of 2,2-Difluorocyclobutyl-Substituted Building Blocks.
• Authors of publication: Chernykh, Anton V.; Melnykov, Kostiantyn P.; Tolmacheva, Nataliya A.; Kondratov, Ivan S.; Radchenko, Dmytro S.; Daniliuc, Constantin G.; Volochnyuk, Dmitriy M.; Ryabukhin, Sergey V.; Kuchkovska, Yuliya O.; Grygorenko, Oleksandr O.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 13
• Pages of publication: 8487 - 8496
• a: 9.1839 ± 0.0004 Å
• b: 9.046 ± 0.0004 Å
• c: 14.9911 ± 0.0007 Å
• α: 90°
• β: 91.1716 ± 0.0013°
• γ: 90°
• Cell volume: 1245.16 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0239
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No