Information card for entry 4337842

Structure parameters

• Formula: C18 H18 Cl Cu N4 O3
• Calculated formula: C18 H18 Cl Cu N4 O3
• SMILES: [Cu]123(Cl)[n]4c(O)cccc4C[N]3(Cc3[n]2c(O)ccc3)Cc2[n]1c(O)ccc2
• Title of publication: A 3-Fold-Symmetric Ligand Based on 2-Hydroxypyridine: Regulation of Ligand Binding by Hydrogen Bonding.
• Authors of publication: Moore, Cameron M.; Quist, David A.; Kampf, Jeff W.; Szymczak, Nathaniel K.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 3278
• a: 10.2654 ± 0.0001 Å
• b: 14.1815 ± 0.0002 Å
• c: 12.6412 ± 0.0008 Å
• α: 90°
• β: 103.818 ± 0.007°
• γ: 90°
• Cell volume: 1787.03 ± 0.13 ų
• Cell temperature: 85 K
• Ambient diffraction temperature: 85 K
• Number of distinct elements: 6
• 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: 0.0371
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.25
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No