Information card for entry 1503561

Structure parameters

• Formula: C13 H14 N2 O2
• Calculated formula: C13 H14 N2 O2
• SMILES: [nH]1c(C(c2[nH]c(C=O)cc2)(C)C)ccc1C=O
• Title of publication: Colorimetric sensing of fluoride ion by new expanded calix[4]pyrrole through anion-π interaction.
• Authors of publication: Mahanta, Sanjeev P.; Kumar, B. Sathish; Baskaran, Sambath; Sivasankar, Chinnappan; Panda, Pradeepta K.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 548 - 551
• a: 16.7103 ± 0.0015 Å
• b: 11.6052 ± 0.001 Å
• c: 12.5938 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2442.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No