Information card for entry 7150234

Structure parameters

• Common name: Revised CIF
• Formula: C14 H30 Cl4 N4 O1.5
• Calculated formula: C14 H30 Cl4 N4 O1.5
• SMILES: [Cl-].O.[NH2+]1Cc2cc(ccc2)C[NH2+]CC[NH2+]CC[NH2+]CC1.[Cl-].O.[Cl-].[Cl-]
• Title of publication: Polyaza metacyclophanes as ditopic anion receptors.
• Authors of publication: Ilioudis, Christos A.; Steed, Jonathan W.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 16
• Pages of publication: 2935 - 2945
• a: 29.725 ± 0.003 Å
• b: 6.348 ± 0.0007 Å
• c: 22.054 ± 0.003 Å
• α: 90°
• β: 93.999 ± 0.004°
• γ: 90°
• Cell volume: 4151.3 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1095
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No