Information card for entry 7107543

Structure parameters

• Formula: C17 H9 N3 O2
• Calculated formula: C17 H9 N3 O2
• SMILES: o1c2c(nc1c1c(O)ccc(c1)C=C(C#N)C#N)cccc2
• Title of publication: Rational design of a NIR-emitting Pd(II) sensor via oxidative cyclization to form a benzoxazole ring
• Authors of publication: Weihua Chen; Brian D. Wright; Yi Pang
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 3824
• a: 13.75 ± 0.002 Å
• b: 14.84 ± 0.003 Å
• c: 14.326 ± 0.003 Å
• α: 90°
• β: 116.653 ± 0.004°
• γ: 90°
• Cell volume: 2612.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1243
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.1978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No