Information card for entry 4341131

Structure parameters

• Formula: C54 H74 Cl6 N4 O10
• Calculated formula: C54 H74 Cl6 N4 O10
• SMILES: C(Cl)(Cl)Cl.ClC(Cl)Cl.O1c2c(OCCOCCOCCOCC1)cc(cc2)CN1CCN(Cc2ccccc2)CCN(CCN(Cc2ccccc2)CC1)Cc1cc2OCCOCCOCCOCCOc2cc1
• Title of publication: Tetra-armed cyclen bearing two benzo-15-crown-5 ethers in the side arms.
• Authors of publication: Ikeda, Mari; Matsumoto, Mikako; Kuwahara, Shunsuke; Habata, Yoichi
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 19
• Pages of publication: 10514 - 10519
• a: 12.6301 ± 0.0008 Å
• b: 13.5359 ± 0.0008 Å
• c: 16.5061 ± 0.001 Å
• α: 89.07 ± 0.002°
• β: 84.448 ± 0.001°
• γ: 85.981 ± 0.002°
• Cell volume: 2801.6 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.189
• Residual factor for significantly intense reflections: 0.1294
• Weighted residual factors for significantly intense reflections: 0.352
• Weighted residual factors for all reflections included in the refinement: 0.4009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.281
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No