Information card for entry 2223667

Structure parameters

• Common name: 1,3-Difluorobenzene
• Chemical name: 1,3-Difluorobenzene
• Formula: C6 H4 F2
• Calculated formula: C6 H4 F2
• SMILES: Fc1cccc(c1)F
• Title of publication: 1,3-Difluorobenzene
• Authors of publication: Kirchner, Michael T.; Bläser, Dieter; Boese, Roland; Thakur, Tejender S.; Desiraju, Gautam R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2668 - o2669
• a: 24.6618 ± 0.0013 Å
• b: 12.2849 ± 0.0005 Å
• c: 7.2336 ± 0.0004 Å
• α: 90°
• β: 106.842 ± 0.003°
• γ: 90°
• Cell volume: 2097.55 ± 0.18 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes