Information card for entry 7702527

Structure parameters

• Formula: C12 H20 Br Cu F6 N4 P
• Calculated formula: C12 H20 Br Cu F6 N4 P
• 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: 8.559 ± 0.003 Å
• b: 9.592 ± 0.003 Å
• c: 11.803 ± 0.003 Å
• α: 77.69 ± 0.02°
• β: 75.19 ± 0.02°
• γ: 88.56 ± 0.02°
• Cell volume: 914.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.2043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No