Information card for entry 7051530

Structure parameters

• Formula: C32 H50 F N5 O2
• Calculated formula: C32 H50 F N5 O2
• SMILES: [F-].[nH]1c(C(=O)Nc2c(NC(=O)c3[nH]ccc3)cccc2)ccc1.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 12.07 ± 0.03 Å
• b: 16.8 ± 0.03 Å
• c: 17.13 ± 0.03 Å
• α: 72.25 ± 0.16°
• β: 74.7 ± 0.2°
• γ: 71.82 ± 0.14°
• Cell volume: 3088 ± 12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.2021
• Residual factor for significantly intense reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No