Information card for entry 4342739

Structure parameters

• Formula: C30 H42.5 B Cd N6.5 O2 S3
• Calculated formula: C30 H42.5 B Cd N6.5 O2 S3
• SMILES: N#CC.[Cd]123([O]=C(O1)c1ccc(cc1)C)[S]=C1N([BH](N4C(=[S]2)N(C=C4)C(C)(C)C)N2C(=[S]3)N(C=C2)C(C)(C)C)C=CN1C(C)(C)C
• Title of publication: Synthesis and Structures of Cadmium Carboxylate and Thiocarboxylate Compounds with a Sulfur-Rich Coordination Environment: Carboxylate Exchange Kinetics Involving Tris(2-mercapto-1-t-butylimidazolyl)hydroborato Cadmium Complexes, [Tm(Bu(t))]Cd(O2CR).
• Authors of publication: Kreider-Mueller, Ava; Quinlivan, Patrick J.; Owen, Jonathan S.; Parkin, Gerard
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 8
• Pages of publication: 3835 - 3850
• a: 14.618 ± 0.002 Å
• b: 14.677 ± 0.002 Å
• c: 19.035 ± 0.003 Å
• α: 67.915 ± 0.002°
• β: 89.636 ± 0.002°
• γ: 67.224 ± 0.002°
• Cell volume: 3442.6 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No