Information card for entry 7205419

Structure parameters

• Formula: C27 H38 Br N O5
• Calculated formula: C27 H38 Br N O5
• SMILES: [Br-].[NH+](CCOc1ccc(cc1)C)(CCOc1ccc(cc1)C)CCOc1ccc(cc1)C.O.O
• 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: 43.2178 ± 0.0012 Å
• b: 7.605 ± 0.0002 Å
• c: 17.6312 ± 0.0004 Å
• α: 90°
• β: 105.385 ± 0.003°
• γ: 90°
• Cell volume: 5587.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No