Information card for entry 2101968

Structure parameters

• Formula: C35 H78 N6 O13
• Calculated formula: C35 H78 N6 O13
• SMILES: C(=O)(N)N.C(=O)(N)N.C(=O)([O-])c1cc(cc(c1)C(=O)[O-])C(=O)O.O.O.O.O.O.[N+](CCC)(CCC)(CCC)CCC.[N+](CCC)(CCC)(CCC)CCC
• 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: 16.467 ± 0.003 Å
• b: 33.109 ± 0.008 Å
• c: 8.344 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4549.2 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1692
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes