Information card for entry 2101965

Structure parameters

• Formula: C46 H104 N14 O12
• Calculated formula: C46 H104 N14 O12
• SMILES: C(=O)(N)N.C(=O)(N)N.C(=O)(N)N.C(=O)(c1ccc(C(=O)[O-])cc1)[O-].C(CCC)[N+](CCCC)(CCCC)CCCC.O.C(=O)(N)N.C(=O)(N)N.C(=O)(N)N.C(CCC)[N+](CCCC)(CCCC)CCCC.O
• Title of publication: Channel- and layer-type anionic host structures in inclusion compounds of urea, tetraalkylammonium terephthalate/trimesate and water
• Authors of publication: Feng Xue; Thomas C. W. Mak
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 142 - 154
• a: 8.39 ± 0.002 Å
• b: 9.894 ± 0.002 Å
• c: 18.908 ± 0.003 Å
• α: 105.06 ± 0.02°
• β: 94.91 ± 0.01°
• γ: 93.82 ± 0.02°
• Cell volume: 1503.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1041
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.1642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes