Information card for entry 7038562

Structure parameters

• Formula: C34 H44 N8 O13
• Calculated formula: C34 H44 N8 O13
• SMILES: O=C(Nc1c(NC(=O)Nc2ccc(N(=O)=O)cc2)cc2OCCOCCOCCOCCOc2c1)Nc1ccc(N(=O)=O)cc1.O=CN(C)C.O=CN(C)C
• Title of publication: Ion pair complexes and anion binding in the solution of a ditopic receptor.
• Authors of publication: Mäkelä, T; Rissanen, K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 15
• Pages of publication: 6481 - 6490
• a: 10.7159 ± 0.0001 Å
• b: 11.3107 ± 0.0002 Å
• c: 15.4992 ± 0.0003 Å
• α: 101.458 ± 0.001°
• β: 95.3 ± 0.001°
• γ: 100.491 ± 0.001°
• Cell volume: 1794.18 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0501
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No