Information card for entry 7041960

Structure parameters

• Formula: C35 H62 Cl2 N12 O3
• Calculated formula: C33 H57 Cl2 N11 O2
• 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: 16.679 ± 0.003 Å
• b: 19.9817 ± 0.0018 Å
• c: 14.9744 ± 0.0015 Å
• α: 90°
• β: 120.298 ± 0.01°
• γ: 90°
• Cell volume: 4308.9 ± 1.1 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1431
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.2644
• Weighted residual factors for all reflections included in the refinement: 0.2859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No