Information card for entry 7014266

Structure parameters

• Formula: C14 H19 Cu N5 O
• Calculated formula: C14 H19 Cu N5 O
• SMILES: [Cu]12([N](=C(C=C(O1)c1ccccc1)C)CC[N]2(C)C)N=N#N
• 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: 19.392 ± 0.003 Å
• b: 11.762 ± 0.002 Å
• c: 13.203 ± 0.002 Å
• α: 90°
• β: 93.012 ± 0.006°
• γ: 90°
• Cell volume: 3007.3 ± 0.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1478
• Residual factor for significantly intense reflections: 0.1221
• Weighted residual factors for significantly intense reflections: 0.308
• Weighted residual factors for all reflections included in the refinement: 0.3149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.66
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No