Information card for entry 7208375

Structure parameters

• Formula: C22 H22 N2 O2
• Calculated formula: C22 H22 N2 O2
• SMILES: c12ccc3ccc(cc3c1)OCC#CCN1CCN(CC1)CC#CCO2
• Title of publication: An unprecedented triple helix based on the tetrameric assembly of a macrocycle driven by weak C‒H⋯π and C‒H⋯O interactions
• Authors of publication: Pang, Tao; Shang, Jie; Yang, Qin-Wan; Sun, Yu; Wu, An-Xin; Jiang, Hua
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 5170
• a: 11.4965 ± 0.0014 Å
• b: 9.5446 ± 0.0012 Å
• c: 17.128 ± 0.002 Å
• α: 90°
• β: 95.203 ± 0.002°
• γ: 90°
• Cell volume: 1871.7 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1099
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1747
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No