Information card for entry 8103314

Structure parameters

• Formula: C6 H9 Cl Cu N2 O4
• Calculated formula: C6 H9 Cl Cu N2 O4
• Title of publication: Crystal structure of catena-aqua(m-chlorido)-(2-carboxylato-5-methylpyrazine-k2N,O)copper(II) monohydrate, CuCl(H2O)(C6H6N2O2) · H2O
• Authors of publication: Hai-Jun Qiao; Zhi-Gang Tang; Min Yang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 2
• Pages of publication: 207
• a: 3.8512 ± 0.0006 Å
• b: 11.4011 ± 0.0018 Å
• c: 11.5587 ± 0.0018 Å
• α: 111.337 ± 0.002°
• β: 96.29 ± 0.002°
• γ: 98.626 ± 0.002°
• Cell volume: 459.9 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No