Information card for entry 4336788

Structure parameters

• Formula: C22 H42 Cr F6 N4 O6 S2
• Calculated formula: C21.9999 H42 Cr F5.9997 N4 O5.9997 S1.9999
• 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: 17.088 ± 0.002 Å
• b: 11.3123 ± 0.0015 Å
• c: 19.06 ± 0.002 Å
• α: 90°
• β: 122.742 ± 0.001°
• γ: 90°
• Cell volume: 3099 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.2519
• Residual factor for significantly intense reflections: 0.1001
• Weighted residual factors for significantly intense reflections: 0.2426
• Weighted residual factors for all reflections included in the refinement: 0.3273
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No