Information card for entry 4346484

Structure parameters

• Formula: C16 H26 N2 O6
• Calculated formula: C16 H26 N2 O6
• SMILES: O1c2c(OCCOCCOCCOCCOCC1)cc(N)c(N)c2
• Title of publication: Cooperatively enhanced ion pair binding with a hybrid receptor.
• Authors of publication: Mäkelä, Toni; Kalenius, Elina; Rissanen, Kari
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 18
• Pages of publication: 9154 - 9165
• a: 8.5947 ± 0.0002 Å
• b: 27.2589 ± 0.0018 Å
• c: 14.4105 ± 0.0005 Å
• α: 90°
• β: 91.045 ± 0.003°
• γ: 90°
• Cell volume: 3375.6 ± 0.3 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No