Information card for entry 4033201

Structure parameters

• Formula: C53 H46 Cl2 N4 O4
• Calculated formula: C53 H46 Cl2 N4 O4
• SMILES: ClCCl.O(c1ccc(N2c3ccc(N(c4ccc(N(c5ccc(N(c6ccc2cc6)c2ccc(OC)cc2)cc5)c2ccc(OC)cc2)cc4)c2ccc(OC)cc2)cc3)cc1)C
• Title of publication: Tetraaza[14]- and Octaaza[18]paracyclophane: Synthesis and Characterization of Their Neutral and Cationic States.
• Authors of publication: Sakamaki, Daisuke; Ito, Akihiro; Tsutsui, Yusuke; Seki, Shu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 24
• Pages of publication: 13348 - 13358
• a: 12.216 ± 0.002 Å
• b: 15.614 ± 0.003 Å
• c: 23.054 ± 0.004 Å
• α: 90°
• β: 92.341 ± 0.003°
• γ: 90°
• Cell volume: 4393.7 ± 1.3 ų
• Cell temperature: 143 K
• Ambient diffraction temperature: 143 K
• Number of distinct elements: 5
• 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: 0.1455
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.1886
• Weighted residual factors for all reflections included in the refinement: 0.2234
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No