Information card for entry 2019477

Structure parameters

• Chemical name: Dichlorido(2-phenyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)
• Formula: C18 H12 Cl2 Cu N2
• Calculated formula: C18 H12 Cl2 Cu N2
• SMILES: [Cu]1(Cl)(Cl)[n]2cccc3c2c2[n]1c(ccc2cc3)c1ccccc1
• Title of publication: In-house and synchrotron X-ray diffraction studies of 2-phenyl-1,10-phenanthroline, protonated salts, complexes with gold(III) and copper(II), and an orthometallation product with palladium(II)
• Authors of publication: Krause, Jeanette A.; Zhao, Daoli; Chatterjee, Sayandev; Falcon, Roland; Stoltz, Kristen; Warren, John C.; Wiswell, Sara E.; Connick, William B.; Collins, Sibrina N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: 260 - 266
• a: 7.9946 ± 0.0002 Å
• b: 19.2773 ± 0.0005 Å
• c: 10.3823 ± 0.0002 Å
• α: 90°
• β: 103.408 ± 0.001°
• γ: 90°
• Cell volume: 1556.45 ± 0.06 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: 0.0333
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes