Information card for entry 1101133

Structure parameters

• Formula: C18 H38 N8 Ni O18
• Calculated formula: C18 H38 N8 Ni O18
• Title of publication: Metal complexes of theophylline-7-acetic acid. Crystal structure of a nickel(II) compound containing non-coordinated theophylline-7-acetate ion
• Authors of publication: Juan M. Salas; Miguel Quirós; M. Angustias Romero; M. Purificación Sánchez; Miguel A. Salas; Rosario Vilaplana
• Journal of publication: Polyhedron
• Year of publication: 1995
• Journal volume: 14
• Pages of publication: 611 - 616
• a: 8.148 ± 0.003 Å
• b: 9.104 ± 0.002 Å
• c: 11.854 ± 0.003 Å
• α: 105.37 ± 0.01°
• β: 95.31 ± 0.02°
• γ: 115.17 ± 0.01°
• Cell volume: 745.8 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.042
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No