Information card for entry 7021904

Structure parameters

• Formula: C48 H60 N8
• Calculated formula: C48 H60 N8
• SMILES: C1CNCc2ccc3cc(ccc3c2)CNCCN2CCNCc3ccc4cc(CNCCN1CCNCc1ccc5cc(ccc5c1)CNCC2)ccc4c3
• Title of publication: Discrimination of cis-trans isomers by dinuclear metal cryptates at physiological pH: selectivity for fumarate vs. maleate.
• Authors of publication: Xie, Gao-Yi; Jiang, Long; Lu, Tong-Bu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 39
• Pages of publication: 14092 - 14099
• a: 9.4145 ± 0.0001 Å
• b: 14.9511 ± 0.0002 Å
• c: 29.1625 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4104.83 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No