Information card for entry 4311351

Structure parameters

• Formula: C12 H13 Cl2 Cu N3
• Calculated formula: C12 H13 Cl2 Cu N3
• SMILES: [Cu]12(Cl)(Cl)[NH](Cc3[n]1cccc3)Cc1[n]2cccc1
• Title of publication: The Activation of Tertiary Carboxamides in Metal Complexes: An Experimental and Theoretical Study on the Methanolysis of Acylated Bispicolylamine Copper(II) Complexes
• Authors of publication: Nicole Niklas; Frank W. Heinemann; Frank Hampel; Tim Clark; Ralf Alsfasser
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 4663 - 4673
• a: 6.532 ± 0.0001 Å
• b: 13.2558 ± 0.0002 Å
• c: 15.4821 ± 0.0002 Å
• α: 90°
• β: 98.985 ± 0.002°
• γ: 90°
• Cell volume: 1324.1 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0627
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No