Information card for entry 4329954

Structure parameters

• Formula: C19 H15 I2 N5
• Calculated formula: C19 H15 I2 N5
• SMILES: c1ccc2ccn(c2[nH+]1)c1cccc(n1)n1ccc2ccc[nH+]c12.[I-].[I-]
• Title of publication: Protonation and Complexation Properties of Polyaromatic Terdentate Six-Membered Chelate Ligands
• Authors of publication: Thi Nhu Y Hoang; Timothée Lathion; Laure Guénée; Emmanuel Terazzi; Claude Piguet
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8567 - 8575
• a: 14.4182 ± 0.0002 Å
• b: 10.50522 ± 0.00013 Å
• c: 13.885 ± 0.0003 Å
• α: 90°
• β: 111.17 ± 0.002°
• γ: 90°
• Cell volume: 1961.18 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No