Information card for entry 7225333

Structure parameters

• Formula: C27 H36 Br3 F7 N4
• Calculated formula: C27 H36 Br3 F7 N4
• SMILES: C(C[NH2+]Cc1ccc(cc1)Br)N(CC[NH2+]Cc1ccc(cc1)Br)CC[NH2+]Cc1ccc(cc1)Br.[F-].[F-].[F-].[F-].[F-].[F-].[F-]
• 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: 15.1064 ± 0.0003 Å
• b: 15.1064 ± 0.0003 Å
• c: 12.4344 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2457.41 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No