Information card for entry 7204475

Structure parameters

• Formula: C26 H36 N4 O10
• Calculated formula: C26 H36 N4 O10
• SMILES: C1COCCOCCN(CCOCCOCCN1c1ccc(cc1OC)N(=O)=O)c1ccc(cc1OC)N(=O)=O
• Title of publication: Synthesis of functionalised macrocyclic compounds as Na+ and K+ receptors: a mild and high yielding nitration in water of mono and bis 2-methoxyaniline functionalised crown ethers
• Authors of publication: Gunnlaugsson, Thorfinnur; Gunaratne, H. Q. Nimal; Nieuwenhuyzen, Mark; Leonard, Joseph P.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 17
• Pages of publication: 1954
• a: 7.4201 ± 0.0017 Å
• b: 8.1588 ± 0.0019 Å
• c: 11.055 ± 0.003 Å
• α: 99.13 ± 0.003°
• β: 100.381 ± 0.003°
• γ: 93.595 ± 0.003°
• Cell volume: 647.1 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0595
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No