Information card for entry 4346486

Structure parameters

• Formula: C30 H38 Br N7 O12
• Calculated formula: C30 H38 Br N7 O12
• SMILES: O=C(Nc1c(NC(=O)Nc2ccc(N(=O)=O)cc2)cc2OCCOCCOCCOCCOCCOc2c1)Nc1ccc(N(=O)=O)cc1.[NH4+].[Br-]
• Title of publication: Cooperatively enhanced ion pair binding with a hybrid receptor.
• Authors of publication: Mäkelä, Toni; Kalenius, Elina; Rissanen, Kari
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 18
• Pages of publication: 9154 - 9165
• a: 11.81208 ± 0.00017 Å
• b: 9.17214 ± 0.00014 Å
• c: 31.0693 ± 0.0004 Å
• α: 90°
• β: 96.1586 ± 0.0013°
• γ: 90°
• Cell volume: 3346.68 ± 0.08 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 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: 0.031
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No