Information card for entry 4327971

Structure parameters

• Formula: C46 H84 Cl2 N8 O5 S
• Calculated formula: C46 H84 Cl2 N8 O5 S
• SMILES: [Cl-].s1c(nnc1Nc1ccc(cc1)N(=O)=O)Nc1ccc(cc1)N(=O)=O.[Cl-].[N+](CCCC)(CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.O
• Title of publication: Neutral Acyclic Anion Receptor with Thiadiazole Spacer: Halide Binding Study and Halide-Directed Self-Assembly in the Solid State
• Authors of publication: Arghya Basu; Gopal Das
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 882 - 889
• a: 31.492 ± 0.003 Å
• b: 8.097 ± 0.0007 Å
• c: 21.497 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5481.5 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1082
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No