Information card for entry 2018969

Structure parameters

• Chemical name: Dichlorido[2-(pyridin-2-yl)-1,10-phenanthroline]copper(II)
• Formula: C17 H11 Cl2 Cu N3
• Calculated formula: C17 H11 Cl2 Cu N3
• SMILES: [Cu]12(Cl)(Cl)[n]3cccc4c3c3[n]1c(ccc3cc4)c1[n]2cccc1
• Title of publication: X-ray and synchrotron diffraction studies of 2-(pyridin-2-yl)-1,10-phenanthroline in the role of ligand for two copper polymorphs or hydrogen bonded with 2,2,6,6-tetramethyl-4-oxopiperidinium hexafluorophosphate
• Authors of publication: Krause, Jeanette A.; Zhao, Daoli; Chatterjee, Sayandev; Yeung, Bonnie M.; Connick, William B.; Collins, Sibrina N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: 498 - 502
• a: 11.863 ± 0.0002 Å
• b: 7.7022 ± 0.0002 Å
• c: 16.8882 ± 0.0003 Å
• α: 90°
• β: 106.424 ± 0.001°
• γ: 90°
• Cell volume: 1480.13 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0465
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes