Information card for entry 7041956

Structure parameters

• Formula: C39 H48 N8
• Calculated formula: C39 H48 N8
• Title of publication: Modulation of the CO2 fixation in dinickel azacryptands.
• Authors of publication: Möller, F; Castañeda-Losada, L; Junqueira, J. R. C.; Miller, R. G.; Reback, M. L.; Mallick, B.; van Gastel, M.; Apfel, U.-P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 17
• Pages of publication: 5680 - 5688
• a: 14.4185 ± 0.0018 Å
• b: 20.046 ± 0.003 Å
• c: 12.574 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3634.3 ± 0.9 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.3006
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1933
• Goodness-of-fit parameter for all reflections included in the refinement: 0.54
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No