Information card for entry 7050980

Structure parameters

• Formula: C13 H9 Cl2 Cu N3 O S
• Calculated formula: C13 H9 Cl2 Cu N3 O S
• Title of publication: Versatile coordination patterns in the reaction system of N-benzoyl-N???-(2-pyridyl)thiourea with CuCl2. Their reaction conditions, systematic isolation and crystal structures
• Authors of publication: Li, Gang; Che, De-Ji; Li, Zi-Feng; Zhu, Yu; Zou, Da-Peng
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 11
• Pages of publication: 1629
• a: 16.801 ± 0.003 Å
• b: 6.951 ± 0.001 Å
• c: 24.335 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2841.9 ± 1 ų
• Cell temperature: 291.2 K
• Ambient diffraction temperature: 291.2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections: 0.112
• Weighted residual factors for significantly intense reflections: 0.0973
• Goodness-of-fit parameter for all reflections: 1.277
• Goodness-of-fit parameter for significantly intense reflections: 1.217
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No