Information card for entry 2200966

Structure parameters

• Common name: tetra-t-butylcalix[4]arene-1,2-crown-4 N,N-dimethylformamide
• Formula: C53 H73 N O7
• Calculated formula: C53 H73 N O7
• SMILES: O1c2c3cc(cc2Cc2c(O)c(Cc4c(O)c(Cc5c(OCCOCCOCC1)c(C3)cc(c5)C(C)(C)C)cc(c4)C(C)(C)C)cc(c2)C(C)(C)C)C(C)(C)C.O=CN(C)C
• Title of publication: A tetra-<i>tert</i>-butylcalix[4]arene-12-crown-4 <i>N,N</i>-dimethylformamide inclusion complex
• Authors of publication: Jeffrey C. Bryan; Tatiana G. Levitskaia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o240 - o242
• a: 12.6115 ± 0.0013 Å
• b: 20 ± 0.003 Å
• c: 19.995 ± 0.003 Å
• α: 90°
• β: 107.087 ± 0.009°
• γ: 90°
• Cell volume: 4820.7 ± 1.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.119
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes