Information card for entry 4033602

Structure parameters

• Formula: C4 H8 Cl F2 N
• Calculated formula: C4 H8 Cl F2 N
• SMILES: C1(CC(F)(C1)F)[NH3+].[Cl-]
• 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: 6.0161 ± 0.0013 Å
• b: 7.0221 ± 0.0017 Å
• c: 7.62 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 321.91 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 31
• Hermann-Mauguin space group symbol: P m n 21
• Hall space group symbol: P 2ac -2
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No