Information card for entry 4333249

Structure parameters

• Formula: C23 H19.5 N2.5 O2 S
• Calculated formula: C23 H19.5 N2.5 O2 S
• SMILES: s1c2ccccc2nc1c1c(=O)oc2c(c1)cc1CCCN3CCCc2c13.N#CC
• Title of publication: Rationally Designed Fluorescence Turn-On Sensors: A New Design Strategy Based on Orbital Control
• Authors of publication: Jung, Hyo Sung; Ko, Kyoung Chul; Lee, Jae Hong; Kim, Sang Hoon; Bhuniya, Sankarprasad; Lee, Jin Yong; Kim, Youngmee; Kim, Sung Jin; Kim, Jong Seung
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Journal issue: 18
• Pages of publication: 8552 - 8557
• a: 8.028 ± 0.002 Å
• b: 13.869 ± 0.004 Å
• c: 17.479 ± 0.005 Å
• α: 79.692 ± 0.01°
• β: 80.891 ± 0.011°
• γ: 89.21 ± 0.011°
• Cell volume: 1890.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1253
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1861
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No