Information card for entry 7244876

Structure parameters

• Formula: C56 H82 Br8 N14 O9
• Calculated formula: C56 H82 Br8 N14 O9
• Title of publication: Structure directing roles of weak noncovalent interactions and charge-assisted hydrogen bonds in the self-assembly of solvated podands: Example of an anion-assisted dimeric water capsule
• Authors of publication: Dey, Sandeep Kumar; Harmalkar, Sarvesh S.; Yadav, Rahul K. H. O.; Lama, Prem; Das, Gopal
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 28.148 ± 0.005 Å
• b: 9.87 ± 0.002 Å
• c: 25.456 ± 0.005 Å
• α: 90°
• β: 101.202 ± 0.006°
• γ: 90°
• Cell volume: 6937 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No