Information card for entry 4029846

Structure parameters

• Chemical name: Tetraethylammonium-cyclo-bis(butadiynyldiphenylurea)-bromide complex
• Formula: C42 H40 Br N5 O2
• Calculated formula: C42 H40 Br N5 O2
• SMILES: [Br-].O=C1Nc2ccccc2C#CC#Cc2ccccc2NC(=O)Nc2ccccc2C#CC#Cc2ccccc2N1.[N+](CC)(CC)(CC)CC
• Title of publication: Macrocyclic bis(ureas) as ligands for anion complexation.
• Authors of publication: Kretschmer, Claudia; Dittmann, Gertrud; Beck, Johannes
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2014
• Journal volume: 10
• Pages of publication: 1834 - 1839
• a: 12.7152 ± 0.0006 Å
• b: 17.5556 ± 0.0008 Å
• c: 20.5472 ± 0.0008 Å
• α: 90°
• β: 125.548 ± 0.003°
• γ: 90°
• Cell volume: 3731.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1654
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No