Information card for entry 7225334

Structure parameters

• Formula: C66 H116 Br6 N12 O24 S3
• Calculated formula: C57 H79 Br6 N9 O21 S3
• Title of publication: Influence of the cavity dimension on encapsulation of halides within the capsular assembly and side-cleft recognition of a sulfate‒water cluster assisted by polyammonium tripodal receptors
• Authors of publication: Manna, Utsab; Nayak, Biswajit; Hoque, Md. Najbul; Das, Gopal
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 26
• Pages of publication: 5036
• a: 15.3545 ± 0.0017 Å
• b: 15.5993 ± 0.0018 Å
• c: 21.362 ± 0.002 Å
• α: 83.354 ± 0.006°
• β: 72.763 ± 0.006°
• γ: 62.704 ± 0.006°
• Cell volume: 4341.4 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2168
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2171
• Weighted residual factors for all reflections included in the refinement: 0.254
• Goodness-of-fit parameter for all reflections included in the refinement: 0.837
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No