Information card for entry 7702528

Structure parameters

• Formula: C12 H20 Cl2 N4 Ni O8
• Calculated formula: C12 H20 Cl2 N4 Ni O8
• Title of publication: X-Ray diffraction and molecular mechanics studies of 12-, 13-, and 14-membered tetraaza macrocycles containing pyridine: effect of the macrocyclic cavity size on the selectivity of the metal ion
• Authors of publication: Félix, Vitor; Costa, Judite; Delgado, Rita; Drew, Michael G. B.; Duarte, Maria Teresa; Resende, Catarina
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 9
• Pages of publication: 1462
• a: 8.162 ± 0.002 Å
• b: 8.874 ± 0.002 Å
• c: 13.989 ± 0.002 Å
• α: 91.36 ± 0.03°
• β: 104.48 ± 0.02°
• γ: 113.52 ± 0.02°
• Cell volume: 890.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1826
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No