Information card for entry 1516240

Structure parameters

• Formula: C20 H16 O3
• Calculated formula: C20 H16 O3
• SMILES: CC(Oc1ccc(cc1)C#Cc1coc2c(c1=O)cccc2)C
• Title of publication: Donor-substituted phenyl-pi-chromones: electrochemiluminescence and intriguing electronic properties.
• Authors of publication: Yang, Shu-Wen; Elangovan, Arumugasamy; Ho, Tong-Ing
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2005
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 327 - 332
• a: 14.24 ± 0.0007 Å
• b: 6.321 ± 0.0004 Å
• c: 36.476 ± 0.002 Å
• α: 90°
• β: 98.915 ± 0.003°
• γ: 90°
• Cell volume: 3243.6 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.2998
• Residual factor for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections: 0.3932
• Weighted residual factors for significantly intense reflections: 0.3582
• Goodness-of-fit parameter for all reflections: 1.672
• Goodness-of-fit parameter for significantly intense reflections: 2.578
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No