Information card for entry 7057749

Structure parameters

• Formula: C54.5 H56 N8 O2
• Calculated formula: C54.5 H56 N8 O2
• Title of publication: Synthesis of a tethered dibenzotetramethyltetraaza[14]annulene macrocycle and the di-nickel(ii) derivative
• Authors of publication: Dey, Soumyajit; Dewey, Jacob R.; Wayland, Bradford B.; Zdilla, Michael J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 24
• Pages of publication: 19369
• a: 11.74 ± 0.02 Å
• b: 14.45 ± 0.03 Å
• c: 15.4 ± 0.03 Å
• α: 62.5 ± 0.05°
• β: 82.9 ± 0.03°
• γ: 73.44 ± 0.03°
• Cell volume: 2221 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1988
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.1863
• Weighted residual factors for all reflections included in the refinement: 0.2453
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No