Information card for entry 1503565

Structure parameters

• Formula: C26 H28 N4
• Calculated formula: C26 H28 N4
• SMILES: [nH]1c2C(c3[nH]c(C=Cc4[nH]c(C(c5[nH]c(C=Cc1cc2)cc5)(C)C)cc4)cc3)(C)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: 9.4161 ± 0.0012 Å
• b: 9.7498 ± 0.0013 Å
• c: 13.4677 ± 0.0017 Å
• α: 110.833 ± 0.002°
• β: 93.481 ± 0.002°
• γ: 102.57 ± 0.002°
• Cell volume: 1114.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1118
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No