Information card for entry 1503560

Structure parameters

• Formula: C15 H18 N2 O2
• Calculated formula: C15 H18 N2 O2
• SMILES: O=C(c1[nH]c(C(c2[nH]c(cc2)C(=O)C)(C)C)cc1)C
• 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: 5.6131 ± 0.0005 Å
• b: 25.331 ± 0.002 Å
• c: 10.1079 ± 0.0009 Å
• α: 90°
• β: 91.766 ± 0.002°
• γ: 90°
• Cell volume: 1436.5 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1137
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No