Information card for entry 7244878

Structure parameters

• Chemical name: tris(4-amino-N-ethylbenzamide)ammonium bromide
• Formula: C27 H35 Br2 N7 O7
• Calculated formula: C27 H35 Br2 N7 O7
• 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: 7.4743 ± 0.0005 Å
• b: 26.063 ± 0.002 Å
• c: 16.587 ± 0.0011 Å
• α: 90°
• β: 93.174 ± 0.003°
• γ: 90°
• Cell volume: 3226.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1582
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No