Information card for entry 7205415

Structure parameters

• Formula: C27 H33 N O3
• Calculated formula: C27 H33 N O3
• SMILES: c1(ccc(cc1)C)OCCN(CCOc1ccc(cc1)C)CCOc1ccc(cc1)C
• Title of publication: Anion specificity induced conformational changes in cresol-based tripodal podands controlled by weak interactions: structural and Hirshfeld surface analysis
• Authors of publication: Dey, Sandeep Kumar; Pramanik, Avijit; Das, Gopal
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1664
• a: 20.4711 ± 0.0017 Å
• b: 20.4711 ± 0.0017 Å
• c: 9.5827 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3477.8 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No