Information card for entry 7152163

Structure parameters

• Formula: C72 H110 Cl4 N8 O7
• Calculated formula: C72 H110 Cl4 N8 O7
• SMILES: Clc1cc(NC(=O)CCCCC)c2[nH]c3c(c2c1)cc(Cl)cc3NC(=O)Nc1cc(Cl)cc2c1[nH]c1c2cc(Cl)cc1NC(=O)CCCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.O=C([O-])CC(=O)[O-]
• Title of publication: Bis-amidocarbazolyl urea receptor for short-chain dicarboxylate anions.
• Authors of publication: Belén Jiménez, M; Alcázar, Victoria; Peláez, Rafael; Sanz, Francisca; Fuentes de Arriba, Angel L.; Caballero, M. Cruz
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 1181 - 1185
• a: 18.8187 ± 0.0003 Å
• b: 16.0647 ± 0.0003 Å
• c: 26.4451 ± 0.0003 Å
• α: 90°
• β: 93.062 ± 0.001°
• γ: 90°
• Cell volume: 7983.4 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.218
• Weighted residual factors for all reflections included in the refinement: 0.24
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No