Information card for entry 7150222

Structure parameters

• Formula: C12 H19 N3
• Calculated formula: C12 H19 N3
• SMILES: N1Cc2cc(CNCCNCC1)ccc2
• 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: 10.805 ± 0.002 Å
• b: 10.863 ± 0.002 Å
• c: 19.502 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2289 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1854
• Residual factor for significantly intense reflections: 0.128
• Weighted residual factors for significantly intense reflections: 0.1902
• Weighted residual factors for all reflections included in the refinement: 0.2049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.259
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No