Information card for entry 1550462

Structure parameters

• Formula: C52 H50 Cl2 N4 O7
• Calculated formula: C52 H50 Cl2 N4 O7
• SMILES: O1CCOCCOCCOCCOc2c3cccc2Cc2cccc4c2OCCN(CCOc2c(Cc5cccc(C4)c15)cccc2C3)c1ccc(cc1)C(=C(C#N)C#N)C#N.C(Cl)Cl
• Title of publication: 25,27-(3,6,9-Trioxaundecane-1,11-dioxy)-26,28-[3-(4-tricyanoethylene)phenyl]-3-aza-pentane-1,5-dioxy)calix[4]arene dichloromethane monosolvate
• Authors of publication: Lee, Jae Myoung; Kim, Sung Baek; Sim, Wonbo; Lee, Jai Young
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 1
• Pages of publication: x190026
• a: 13.702 ± 0.003 Å
• b: 11.349 ± 0.002 Å
• c: 28.538 ± 0.006 Å
• α: 90°
• β: 92.999 ± 0.005°
• γ: 90°
• Cell volume: 4431.7 ± 1.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.1665
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes