Information card for entry 7217938

Structure parameters

• Common name: JA81
• Formula: C2 H5 Br Cu N S
• Calculated formula: C2 H5 Br Cu N S
• Title of publication: Reversible recrystallization process of copper and silver thioacetamide‒halide coordination polymers and their basic building blocks
• Authors of publication: Troyano, J.; Perles, J.; Amo-Ochoa, P.; Martínez, J. I.; Zamora, F.; Delgado, S.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 35
• Pages of publication: 8224
• a: 19.9588 ± 0.0008 Å
• b: 19.9588 ± 0.0008 Å
• c: 7.6768 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2648.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 158
• Hermann-Mauguin space group symbol: P 3 c 1
• Hall space group symbol: P 3 -2"c
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Duplicate of: 7215282
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No