Information card for entry 7041954

Structure parameters

• Formula: C36 H39 F3 N8
• Calculated formula: C36 H39 F3 N8
• SMILES: Fc1cc2C=NCCN3CCN=Cc4cc(F)cc(c4)C=NCCN(CCN=Cc(c1)c2)CCN=Cc1cc(F)cc(C=NCC3)c1
• 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: 15.888 ± 0.003 Å
• b: 13.4639 ± 0.0018 Å
• c: 16.442 ± 0.003 Å
• α: 90°
• β: 102.98 ± 0.02°
• γ: 90°
• Cell volume: 3427.3 ± 1 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.207
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.2261
• Weighted residual factors for all reflections included in the refinement: 0.257
• Goodness-of-fit parameter for all reflections included in the refinement: 0.782
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No