Information card for entry 7103575

Structure parameters

• Formula: C58 H40 Cl12 N6 O5
• Calculated formula: C58 H40 Cl12 N6 O5
• SMILES: O=C1Nc2ccc3C4c5c(C(c3c2)c2c4cccc2)cc(NC(=O)c2nc(C(=O)Nc3cc4C6c7c(C(c4cc3)c3ccccc63)ccc(NC(=O)c3nc1ccc3)c7)ccc2)cc5.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O
• 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: 12.9178 ± 0.0012 Å
• b: 21.121 ± 0.002 Å
• c: 21.125 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5763.6 ± 1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0948
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No