Information card for entry 1529473

Structure parameters

• Formula: C28 H29 N5 O4
• Calculated formula: C28 H29 N5 O4
• SMILES: O(c1c(OCC(c2[nH]ccc2)(c2[nH]ccc2)C)cc(cc1)N(=O)=O)CC(c1[nH]ccc1)(c1[nH]ccc1)C
• Title of publication: Calix[4]pyrroles with Shortest Possible Strap: Exclusively Selective toward Fluoride Ion.
• Authors of publication: Samanta, Ritwik; Kumar, B. Sathish; Panda, Pradeepta K.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 17
• Pages of publication: 4140 - 4143
• a: 7.7823 ± 0.0008 Å
• b: 10.8987 ± 0.0012 Å
• c: 15.2414 ± 0.0018 Å
• α: 72.781 ± 0.01°
• β: 83.016 ± 0.009°
• γ: 85.094 ± 0.009°
• Cell volume: 1224 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1535
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No