Information card for entry 7007631

Structure parameters

• Formula: C46 H55 B Cd N6 O S3
• Calculated formula: C46 H55 B Cd N6 O S3
• SMILES: [Cd]12(Oc3c(cccc3c3ccccc3)c3ccccc3)[S]=c3n([BH](n4c(=[S]1)n(cc4)C(C)(C)C)n1c(=[S]2)n(cc1)C(C)(C)C)ccn3C(C)(C)C.Cc1ccccc1
• Title of publication: Methyl and arylchalcogenolate complexes of cadmium in a sulfur rich coordination environment: syntheses and structural characterization of the tris(2-mercapto-1-tert-butylimidazolyl)hydroborato cadmium complexes [Tm(Bu(t))]CdMe, and [Tm(Bu(t))]CdEAr (E = O, S, Se, Te) and analysis of the bonding in chalcogenolate compounds.
• Authors of publication: Melnick, Jonathan G.; Parkin, Gerard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 35
• Pages of publication: 4207 - 4210
• a: 22.379 ± 0.003 Å
• b: 10.8272 ± 0.0013 Å
• c: 21.656 ± 0.003 Å
• α: 90°
• β: 118.56 ± 0.003°
• γ: 90°
• Cell volume: 4608.8 ± 1.1 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1597
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No