Information card for entry 7244877

Structure parameters

• Chemical name: tris(4-aminopyridinium)mesitylene tribromide
• Formula: C27 H33 Br3 N6 O
• Calculated formula: C27 H33 Br3 N6 O
• SMILES: [Br-].[Br-].[Br-].[n+]1(Cc2c(c(c(C)c(c2C)C[n+]2ccc(N)cc2)C[n+]2ccc(N)cc2)C)ccc(N)cc1.O
• 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: 10.4686 ± 0.0012 Å
• b: 10.5937 ± 0.001 Å
• c: 14.3939 ± 0.0018 Å
• α: 104.077 ± 0.004°
• β: 105.163 ± 0.003°
• γ: 96.007 ± 0.005°
• Cell volume: 1470.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0969
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No