Information card for entry 4336787

Structure parameters

• Formula: C18 H39 N3
• Calculated formula: C18 H39 N3
• SMILES: C1CN(CCN(CCN1C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: 1,4,7-Triazacyclononane Ligands Bearing Tertiary Alkyl Nitrogen Substituents
• Authors of publication: Arumugam Thangavel; Marika Wieliczko; John Bacsa; Christopher C. Scarborough
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13282 - 13287
• a: 6.2017 ± 0.0004 Å
• b: 11.5208 ± 0.0007 Å
• c: 27.352 ± 0.002 Å
• α: 90°
• β: 95.263 ± 0.004°
• γ: 90°
• Cell volume: 1946 ± 0.2 ų
• Cell temperature: 173.2 K
• Ambient diffraction temperature: 173.2 K
• Number of distinct elements: 3
• 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: 0.0667
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No