Information card for entry 7103577

Structure parameters

• Formula: C54 H34 N6 O4
• Calculated formula: C54 H34 N6 O4
• SMILES: C1(=O)Nc2ccc3c(c2)C2c4ccccc4C3c3ccc(NC(=O)c4nc(ccc4)C(=O)Nc4ccc5c(c4)C4c6ccccc6C5c5ccc(NC(=O)c6nc1ccc6)cc45)cc23
• Title of publication: Triptycene-based tetralactam macrocycles: synthesis, structure and complexation with squaraine.
• Authors of publication: Xue, Min; Chen, Chuan-Feng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 46
• Pages of publication: 6128 - 6130
• a: 28.75 ± 0.006 Å
• b: 11.657 ± 0.002 Å
• c: 14.303 ± 0.003 Å
• α: 90°
• β: 99.6 ± 0.03°
• γ: 90°
• Cell volume: 4726.5 ± 1.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1853
• Weighted residual factors for all reflections included in the refinement: 0.2036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No