Information card for entry 7014264

Structure parameters

• Formula: C15 H19 Cu N3 O2
• Calculated formula: C15 H19 Cu N3 O2
• SMILES: [Cu]12(OC(=CC(=[N]1CC[N]2(C)C)C)c1ccccc1)N=C=O
• Title of publication: End-to-end single cyanato and thiocyanato bridged Cu(II) polymers with a new tridentate Schiff base ligand: crystal structure and magnetic properties.
• Authors of publication: Talukder, Pritha; Datta, Amitabha; Mitra, Samiran; Rosair, Georgina; El Fallah, M. Salah; Ribas, Joan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 24
• Pages of publication: 4161 - 4167
• a: 10.765 ± 0.002 Å
• b: 8.048 ± 0.001 Å
• c: 16.946 ± 0.002 Å
• α: 90°
• β: 97.38 ± 0.01°
• γ: 90°
• Cell volume: 1456 ± 0.4 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: 0.0317
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No