Information card for entry 7051531

Structure parameters

• Formula: C32 H50 Cl N5 O2
• Calculated formula: C32 H50 Cl N5 O2
• SMILES: [nH]1cccc1C(=O)Nc1ccccc1NC(=O)c1[nH]ccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[Cl-]
• Title of publication: Carboxylate complexation by a family of easy-to-make ortho-phenylenediamine based bis-ureas: studies in solution and the solid state
• Authors of publication: Brooks, Simon J.; Edwards, Peter R.; Gale, Philip A.; Light, Mark E.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 1
• Pages of publication: 65
• a: 18.298 ± 0.005 Å
• b: 9.0305 ± 0.0014 Å
• c: 20.379 ± 0.005 Å
• α: 90°
• β: 101.76 ± 0.02°
• γ: 90°
• Cell volume: 3296.7 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.2671
• Residual factor for significantly intense reflections: 0.1843
• Weighted residual factors for significantly intense reflections: 0.4916
• Weighted residual factors for all reflections included in the refinement: 0.5371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No