Information card for entry 4336784

Structure parameters

• Formula: C18 H39 Br F6 N3 Ni P
• Calculated formula: C18 H39 Br F6 N3 Ni P
• SMILES: Br[Ni]12[N]3(C(C)(C)C)CC[N]2(CC[N]1(CC3)C(C)(C)C)C(C)(C)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 11.036 ± 0.002 Å
• b: 15.393 ± 0.003 Å
• c: 14.484 ± 0.003 Å
• α: 90°
• β: 95.491 ± 0.002°
• γ: 90°
• Cell volume: 2449.2 ± 0.8 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• 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: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No