Information card for entry 4318989

Structure parameters

• Formula: C19 H20 Cd N4 O6 S2
• Calculated formula: C19 H20 Cd N4 O6 S2
• SMILES: [Cd]12345([S]6Cc7[n]4c4c(cc7)ccc7c4[n]5c(cc7)C[S]1CCCCC6)(ON(=[O]2)=O)[O]=N(=O)O3
• Title of publication: Fluorometric Chemosensors. Interaction of Toxic Heavy Metal Ions PbII, CdII, and HgII with Novel Mixed-Donor Phenanthroline-Containing Macrocycles: Spectrofluorometric, Conductometric, and Crystallographic Studies
• Authors of publication: M. Carla Aragoni; Massimiliano Arca; Francesco Demartin; Francesco A. Devillanova; Francesco Isaia; Alessandra Garau; Vito Lippolis; Fahimeh Jalali; Ulrich Papke; Mojtaba Shamsipur; Lorenzo Tei; Abdollah Yari; Gaetano Verani
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 6623 - 6632
• a: 8.545 ± 0.002 Å
• b: 18.578 ± 0.006 Å
• c: 14.269 ± 0.004 Å
• α: 90°
• β: 103.85 ± 0.02°
• γ: 90°
• Cell volume: 2199.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0314
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for all reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.0592
• Goodness-of-fit parameter for all reflections: 1.085
• Goodness-of-fit parameter for significantly intense reflections: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No