Information card for entry 4505851

Structure parameters

• Formula: C6 H4 Cl2 Cu N2 S
• Calculated formula: C6 H4 Cl2 Cu N2 S
• Title of publication: Crystal Engineering: Stacking Interactions Control the Crystal Structures of Benzothiadiazole (btd) and Its Complexes with Copper(II) and Copper(I) Chlorides
• Authors of publication: Papaefstathiou, Giannis S.; Tsohos, Alexandros; Raptopoulou, Catherine P.; Terzis, Aris; Psycharis, Vassilis; Gatteschi, Dante; Perlepes, Spyros P.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2001
• Journal volume: 1
• Journal issue: 3
• Pages of publication: 191
• a: 3.719 ± 0.003 Å
• b: 12.62 ± 0.01 Å
• c: 8.8 ± 0.006 Å
• α: 90°
• β: 97.63 ± 0.02°
• γ: 90°
• Cell volume: 409.4 ± 0.5 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections: 0.1326
• Weighted residual factors for significantly intense reflections: 0.128
• Goodness-of-fit parameter for all reflections: 1.053
• Goodness-of-fit parameter for significantly intense reflections: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No