Information card for entry 7205420

Structure parameters

• Formula: C33 H36 N4 O10
• Calculated formula: C33 H36 N4 O10
• SMILES: c1(cc(N(=O)=O)c([O-])c(c1)N(=O)=O)N(=O)=O.c1(ccc(cc1)C)OCC[NH+](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: 10.0888 ± 0.0003 Å
• b: 12.3654 ± 0.0004 Å
• c: 13.7716 ± 0.0004 Å
• α: 81.26 ± 0.002°
• β: 76.965 ± 0.002°
• γ: 83.641 ± 0.001°
• Cell volume: 1649.1 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0958
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No