Information card for entry 7018325

Structure parameters

• Formula: C36 H33 Cd Cl2 N9 O10 S2
• Calculated formula: C36 H33 Cd Cl2 N9 O10 S2
• SMILES: C1c2cccc3[n]2[Cd]245([N]1(Cc1cccc([n]21)NC(NC(=O)c1ccccc1)=[S]5)Cc1cccc[n]41)[S]=C(N3)NC(=O)c1ccccc1.CC#N.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Co-ordination behaviour of a novel bisthiourea tripodal ligand: structural, spectroscopic and electrochemical properties of a series of transition metal complexes.
• Authors of publication: Saad, Fawaz A.; Buurma, Niklaas J.; Amoroso, Angelo J.; Knight, James C.; Kariuki, Benson M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 15
• Pages of publication: 4608 - 4617
• a: 16.424 ± 0.0003 Å
• b: 10.823 ± 0.0002 Å
• c: 22.975 ± 0.0006 Å
• α: 90°
• β: 97.76 ± 0.001°
• γ: 90°
• Cell volume: 4046.57 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1457
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No