Information card for entry 7013865

Structure parameters

• Formula: C18 H21 Br Cl Hg N5 O4
• Calculated formula: C18 H21 Br Cl Hg N5 O4
• SMILES: [Hg]1234(Br)[n]5c6c7ccc8ccc([n]2c68)C[NH]1CC[NH]3CC[NH]4Cc5cc7.Cl(=O)(=O)(=O)[O-]
• Title of publication: Protonation and coordination properties towards Zn(II), Cd(II) and Hg(II) of a phenanthroline-containing macrocycle with an ethylamino pendant arm.
• Authors of publication: Bazzicalupi, Carla; Bencini, Andrea; Berni, Emanuela; Bianchi, Antonio; Borsari, Lucia; Giorgi, Claudia; Valtancoli, Barbara; Lodeiro, Carlos; Lima, João Carlos; Parola, A. Jorge; Pina, Fernando
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 4
• Pages of publication: 591 - 597
• a: 8.315 ± 0.005 Å
• b: 23.272 ± 0.005 Å
• c: 11.159 ± 0.001 Å
• α: 90°
• β: 96.53 ± 0.02°
• γ: 90°
• Cell volume: 2145.3 ± 1.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 7
• 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: 0.063
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No