Information card for entry 4509358

Structure parameters

• Chemical name: catena-((μ~3~-benzene-1,3-dicarboxylato)-(μ~2~-3,3',5,5'-tetramethyl- 4,4'-bipyrazole)-cadmium(ii) monohydrate)
• Formula: C18 H20 Cd N4 O5
• Calculated formula: C18 H20 Cd N4 O5
• Title of publication: Hydrothermal Synthesis and Structure of Coordination Polymers by Combination of Bipyrazole and Aromatic Dicarboxylate Ligands
• Authors of publication: Hunger, Jens; Krautscheid, Harald; Sieler, Joachim
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 4613
• a: 9.6017 ± 0.0004 Å
• b: 10.2022 ± 0.0004 Å
• c: 19.991 ± 0.001 Å
• α: 90°
• β: 98.785 ± 0.004°
• γ: 90°
• Cell volume: 1935.31 ± 0.15 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0223
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No