Information card for entry 7219452

Structure parameters

• Formula: C52 H40 O6
• Calculated formula: C52 H40 O6
• SMILES: c12c(cc(c(c1)C#Cc1ccccc1)C#Cc1ccccc1)OCCOCCOc1c(cc(c(c1)C#Cc1ccccc1)C#Cc1ccccc1)OCCOCCO2
• Title of publication: Synthesis of 4-Hydroxyindole Fused Isocoumarin Derivatives and Their Fluorescence “Turn-Off” Sensing Cu(II) Ions
• Authors of publication: Pramanik, Animesh; Pathak, Sudipta; Das, Doyel; Kundu, Ashis; Maity, Subhendu; Guchhait, Nikhil
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 6.1935 ± 0.0009 Å
• b: 19.541 ± 0.003 Å
• c: 16.698 ± 0.003 Å
• α: 90°
• β: 94.763 ± 0.003°
• γ: 90°
• Cell volume: 2013.9 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2186
• Residual factor for significantly intense reflections: 0.1286
• Weighted residual factors for significantly intense reflections: 0.2204
• Weighted residual factors for all reflections included in the refinement: 0.2502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No