Information card for entry 7200301

Structure parameters

• Formula: C96 H78 N12 O35 S8 Zn4
• Calculated formula: C96 H77.98 N12 O34.99 S8 Zn4
• Title of publication: Five supramolecular compounds of water-soluble sulfonylcalix[4]arenetetrasulfonate showing two calixarene conformations
• Authors of publication: Bi, Y. F.; Liao, W. P.; Wang, X. F.; Li, Y. L.; Su, Z. M.; Liu, Y. B.; Zhang, H. J.; Li, D. Q.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 597
• a: 12.6793 ± 0.0014 Å
• b: 13.7736 ± 0.0015 Å
• c: 14.5737 ± 0.0016 Å
• α: 94.752 ± 0.002°
• β: 93.952 ± 0.002°
• γ: 107.064 ± 0.001°
• Cell volume: 2413.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1234
• 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