Information card for entry 4307727

Structure parameters

• Formula: C18 H22 N4 O2
• Calculated formula: C18 H22 N4 O2
• SMILES: [nH]1[n+](c(cc1C)C)C([n+]1[nH]c(cc1C)C)c1ccc(cc1)C(=O)O
• Title of publication: Synthesis and Characterization of Copper(II) Complexes of Nonfacially Coordinating Heteroscorpionate Ligands (4-Carboxyphenyl)bis(3,5-dimethylpyrazolyl)methane and (3-Carboxyphenyl)bis(3,5-dimethylpyrazolyl)methane
• Authors of publication: Guillermo A. Santillan; Carl J. Carrano
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 1751 - 1759
• a: 10.1408 ± 0.0003 Å
• b: 10.8961 ± 0.0003 Å
• c: 16.3592 ± 0.0004 Å
• α: 90°
• β: 105.946 ± 0.001°
• γ: 90°
• Cell volume: 1738.06 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1709
• Weighted residual factors for all reflections included in the refinement: 0.1912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No