Information card for entry 7216285

Structure parameters

• Common name: 7-Fluoro-4-formylcoumarin
• Chemical name: 7-Fluoro-4-formylcoumarin
• Formula: C10 H5 F O3
• Calculated formula: C10 H5 F O3
• SMILES: Fc1ccc2c(cc(=O)oc2c1)C=O
• Title of publication: Molecular self-assembly: 4-formylcoumarins as versatile skeletons for complementary multipoint association via weak (C?H?O, C?H?F and C?X?O?C) interactions
• Authors of publication: Moorthy, J. Narasimha; Venkatakrishnan, P.; Singh, Ashutosh S.
• Journal of publication: CrystEngComm
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 92
• Pages of publication: 507
• a: 5.746 ± 0.001 Å
• b: 8.552 ± 0.001 Å
• c: 9.212 ± 0.002 Å
• α: 113.792 ± 0.003°
• β: 102.163 ± 0.003°
• γ: 93.126 ± 0.003°
• Cell volume: 399.95 ± 0.12 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: 0.1256
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No