Information card for entry 7058384

Structure parameters

• Common name: 3, 3?-carbonylbis (7-diethylaminocoumarin)
• Chemical name: 3, 3?-carbonylbis (7-diethylaminocoumarin)
• Formula: C28 H29 Cl3 N2 O5
• Calculated formula: C28 H29 Cl3 N2 O5
• Title of publication: Hydrogen bonded dimers of ketocoumarin in the solid state and alcohol:water binary solvent: fluorescence spectroscopy, crystal structure and DFT investigation
• Authors of publication: Ramamurthy, Kannan; Malar, E. J. Padma; Selvaraju, Chellappan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 23
• Pages of publication: 9090
• a: 11.7204 ± 0.0005 Å
• b: 17.1714 ± 0.0008 Å
• c: 28.6443 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5764.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No