Information card for entry 4336789

Structure parameters

• Formula: C36 H57 N3
• Calculated formula: C36 H57 N3
• SMILES: N1(CCN(CCN(C23CC4CC(C3)CC(C2)C4)CC1)C12CC3CC(C2)CC(C1)C3)C12CC3CC(C2)CC(C1)C3
• 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: 6.4427 ± 0.0004 Å
• b: 19.0061 ± 0.0011 Å
• c: 24.0937 ± 0.0015 Å
• α: 90°
• β: 94.281 ± 0.001°
• γ: 90°
• Cell volume: 2942.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No