Information card for entry 7225330

Structure parameters

• Formula: C27 H33 N7 O6
• Calculated formula: C27 H33 N7 O6
• SMILES: N(CCNCc1ccc(cc1)N(=O)=O)(CCNCc1ccc(cc1)N(=O)=O)CCNCc1ccc(cc1)N(=O)=O
• 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: 11.8182 ± 0.0014 Å
• b: 12.3712 ± 0.0013 Å
• c: 18.764 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2743.4 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2251
• Residual factor for significantly intense reflections: 0.1122
• Weighted residual factors for significantly intense reflections: 0.2715
• Weighted residual factors for all reflections included in the refinement: 0.3493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No