Information card for entry 4027192

Structure parameters

• Formula: C51 H95 N7 O25
• Calculated formula: C51 H93 N7 O25
• SMILES: [NH2+]1Cc2ccc(cc2)C[NH2+]CCN2CC[NH2+]Cc3ccc(cc3)C[NH2+]Cc3c(CC)c(C1)c(CC)c(c3CC)C[NH2+]Cc1ccc(cc1)C[NH2+]CC2.C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Dicarboxylate Recognition by Two Macrobicyclic Receptors: Selectivity for Fumarate over Maleate
• Authors of publication: Pedro Mateus; Rita Delgado; Paula Brandão; Vítor Félix
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 4611 - 4621
• a: 10.5574 ± 0.0006 Å
• b: 17.5629 ± 0.0011 Å
• c: 18.0754 ± 0.0011 Å
• α: 65.971 ± 0.003°
• β: 83.37 ± 0.003°
• γ: 85.089 ± 0.003°
• Cell volume: 3037.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0625
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No