Information card for entry 4505220

Structure parameters

• Formula: C47 H73 N7 O7
• Calculated formula: C47 H73 N7 O7
• SMILES: O=C([O-])c1ccccc1.N1C(=O)c2nc(C(=O)NCCCCCNC(=O)c3nc(C(=O)NCCCCC1)ccc3)ccc2.[N+](CCCC)(CCCC)(CCCC)CCCC.O
• Title of publication: Unusual Anion−Anion Assembly inside a Macrocycle-Defined Channel in the Crystal Lattice
• Authors of publication: Chmielewski, Michał J.; Dobrzycki, Łukasz; Jurczak, Janusz; Woźniak, Krzysztof
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 1339
• a: 36.4719 ± 0.0018 Å
• b: 16.3165 ± 0.0009 Å
• c: 7.847 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4669.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0767
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No