Information card for entry 2019475

Structure parameters

• Chemical name: 2-Phenyl-1,10-phenanthrolin-1-ium bromide dihydrate
• Formula: C18 H17 Br N2 O2
• Calculated formula: C18 H17 Br N2 O2
• SMILES: [nH+]1cccc2c1c1nc(ccc1cc2)c1ccccc1.[Br-].O.O
• 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: 7.2285 ± 0.0011 Å
• b: 19.897 ± 0.003 Å
• c: 11.2322 ± 0.0016 Å
• α: 90°
• β: 97.283 ± 0.002°
• γ: 90°
• Cell volume: 1602.4 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes