Information card for entry 4317580

Structure parameters

• Formula: C36 H33 B Cd N6 S4
• Calculated formula: C36 H33 B Cd N6 S4
• SMILES: [Cd]12([S]=c3n([BH](n4ccn(c4=[S]1)c1ccc(cc1)C)n1ccn(c1=[S]2)c1ccc(cc1)C)ccn3c1ccc(cc1)C)Sc1ccccc1
• Title of publication: Synthesis and Characterization of Novel Mononuclear Cadmium Thiolate Complexes in a Sulfur-Rich Environment
• Authors of publication: Selma Bakbak; Christopher D. Incarvito; Arnold L. Rheingold; Daniel Rabinovich
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 998 - 1001
• a: 15.01 ± 0.04 Å
• b: 15.32 ± 0.04 Å
• c: 15.18 ± 0.04 Å
• α: 90°
• β: 90 ± 0.05°
• γ: 90°
• Cell volume: 3491 ± 16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0719
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.645
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No