Information card for entry 4303649

Structure parameters

• Formula: C64 H124 Cr N6 S4 Si4
• Calculated formula: C64 H124 Cr N6 S4 Si4
• SMILES: [Cr]12(Sc3c(S2)c(ccc3[Si](C)(C)C)[Si](C)(C)C)Sc2c(S1)c(ccc2[Si](C)(C)C)[Si](C)(C)C.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.N#CC.N#CC.N#CC.N#CC
• Title of publication: Square Planar Bis{3,6-bis(trimethylsilyl)benzene-1,2-dithiolato}metal Complexes of CrII, CoIII, and RhII: An Experimental and Density Functional Theoretical Study
• Authors of publication: Flávio Luiz Benedito; Taras Petrenko; Eckhard Bill; Thomas Weyhermüller; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 10913 - 10925
• a: 14.4962 ± 0.0006 Å
• b: 14.7533 ± 0.0006 Å
• c: 19.096 ± 0.0008 Å
• α: 80.243 ± 0.004°
• β: 81.856 ± 0.004°
• γ: 74.004 ± 0.004°
• Cell volume: 3849.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0931
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No