Information card for entry 2212233

Structure parameters

• Chemical name: 4-(Benzyloxy)-2-fluorobenzonitrile
• Formula: C14 H10 F N O
• Calculated formula: C14 H10 F N O
• SMILES: Fc1c(ccc(OCc2ccccc2)c1)C#N
• Title of publication: 4-(Benzyloxy)-2-fluorobenzonitrile
• Authors of publication: Lian-Zhong Yan; Sai Bi; Rui Ren
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o775 - o776
• a: 23.42 ± 0.003 Å
• b: 7.9307 ± 0.0011 Å
• c: 12.6046 ± 0.0018 Å
• α: 90°
• β: 103.433 ± 0.002°
• γ: 90°
• Cell volume: 2277.1 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0959
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.2178
• Weighted residual factors for all reflections included in the refinement: 0.2436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes