Information card for entry 4320762

Structure parameters

• Common name: [Cu(dmppy)(o-phen)][NaClO4].1.5CH3CN
• Formula: C24 H15.5 Cl Cu N6.5 Na O6
• Calculated formula: C24 H14 Cl Cu N6.5 Na O6
• SMILES: C1(N(C)[Cu]23([n]4c5c6[n]2cccc6ccc5ccc4)N(C(c2cccc1[n]32)=O)C)=O.N#CC.N#CC.O=Cl(=O)(=O)[O-].[Na+]
• Title of publication: Structure-Spectroscopy Correlation in Distorted Five-Coordinate Cu(II) Complexes: A Case Study with a Set of Closely Related Copper Complexes of Pyridine-2,6-dicarboxamide Ligands
• Authors of publication: Dana S. Marlin; Marilyn M. Olmstead; Pradip K. Mascharak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 7003 - 7008
• a: 11.546 ± 0.002 Å
• b: 10.741 ± 0.002 Å
• c: 21.402 ± 0.003 Å
• α: 90°
• β: 96.201 ± 0.015°
• γ: 90°
• Cell volume: 2638.7 ± 0.8 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• 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: 0.1207
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.2035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No