Information card for entry 7205421

Structure parameters

• Formula: C33 H36 N4 O10
• Calculated formula: C33 H36 N4 O10
• SMILES: [NH+](CCOc1c(C)cccc1)(CCOc1ccccc1C)CCOc1c(C)cccc1.c1(cc(cc(c1[O-])N(=O)=O)N(=O)=O)N(=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: 9.89 ± 0.002 Å
• b: 28.388 ± 0.006 Å
• c: 11.602 ± 0.003 Å
• α: 90°
• β: 92.896 ± 0.009°
• γ: 90°
• Cell volume: 3253.2 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.176
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No