Information card for entry 7041958

Structure parameters

• Formula: C43 H63 Cl2 N10 Ni2 O11
• Calculated formula: C43 H63 Cl2 N10 Ni2 O11
• 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: 13.2094 ± 0.001 Å
• b: 14.0369 ± 0.0006 Å
• c: 25.4984 ± 0.0019 Å
• α: 90°
• β: 92.086 ± 0.009°
• γ: 90°
• Cell volume: 4724.8 ± 0.5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• 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: 0.0884
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1941
• Weighted residual factors for all reflections included in the refinement: 0.2061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No