Information card for entry 4112375

Structure parameters

• Formula: C20 H12 N4
• Calculated formula: C20 H12 N4
• SMILES: n1c(ccc2ccc(nc12)C#Cc1[nH]ccc1)C#Cc1[nH]ccc1
• Title of publication: Fluorescent and Circular Dichroic Detection of Monosaccharides by Molecular Sensors: Bis[(Pyrrolyl)ethynyl]naphthyridine and Bis[(Indolyl)ethynyl]naphthyridine
• Authors of publication: Jim-Min Fang; Srinivasan Selvi; Jen-Hai Liao; Zdenek Slanina; Chao-Tsen Chen; Pi-Tai Chou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 3559 - 3566
• a: 8.3452 ± 0.0002 Å
• b: 12.2264 ± 0.0004 Å
• c: 16.0386 ± 0.0005 Å
• α: 90°
• β: 101.115 ± 0.001°
• γ: 90°
• Cell volume: 1605.75 ± 0.08 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No