Information card for entry 2019473

Structure parameters

• Chemical name: 2-Phenyl-1,10-phenanthrolin-1-ium trifluoromethanesulfonate
• Formula: C19 H13 F3 N2 O3 S
• Calculated formula: C19 H13 F3 N2 O3 S
• SMILES: [nH+]1cccc2c1c1nc(ccc1cc2)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F
• 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: 7.6682 ± 0.0002 Å
• b: 10.7446 ± 0.0004 Å
• c: 11.1174 ± 0.0004 Å
• α: 104.848 ± 0.002°
• β: 95.687 ± 0.002°
• γ: 100.439 ± 0.002°
• Cell volume: 860.48 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes