Information card for entry 4515923

Structure parameters

• Formula: C40 H34 Cu2 N6 O18
• Calculated formula: C40 H34 Cu2 N6 O18
• Title of publication: Enhanced Photosensitive Schottky Diode Behavior of Pyrazine over 2-Aminopyrimidine Ligand in Copper(II)-Phthalate MOFs: Experimental and Theoretical Rationalization.
• Authors of publication: Hossain, Anowar; Dey, Arka; Seth, Saikat Kumar; Ray, Partha Pratim; Ballester, Pablo; Pritchard, Robin G.; Ortega-Castro, Joaquín; Frontera, Antonio; Mukhopadhyay, Subrata
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 9160 - 9171
• a: 10.8505 ± 0.0005 Å
• b: 10.467 ± 0.0004 Å
• c: 18.8893 ± 0.0009 Å
• α: 90°
• β: 105.253 ± 0.005°
• γ: 90°
• Cell volume: 2069.73 ± 0.17 ų
• Cell temperature: 150.03 ± 0.1 K
• Ambient diffraction temperature: 150.03 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No