Information card for entry 2241374

Structure parameters

• Common name: sjfbk44
• Chemical name: <i>fac</i>-Tris[1-oxopyridine-2-thiolato(1-)]silicon(IV) chloride chloroform-<i>d</i>~1~ disolvate
• Formula: C17 H12 Cl7 D2 N3 O3 S3 Si
• Calculated formula: C17 H12 Cl7 D2 N3 O3 S3 Si
• SMILES: c12ccccn1=[O][Si]13(S2)([O]=n2c(cccc2)S1)[O]=n1c(cccc1)S3.C([2H])(Cl)(Cl)Cl.C([2H])(Cl)(Cl)Cl.[Cl-]
• Title of publication: Crystal structures of tris[1-oxopyridine-2-olato(1{-})]silicon(IV) chloride chloroform-<i>d</i>~1~ disolvate, tris[1-oxopyridine-2-olato(1{-})]silicon(IV) chloride acetonitrile unquantified solvate, and <i>fac</i>-tris[1-oxopyridine-2-thiolato(1{-})]silicon(IV) chloride chloroform-<i>d</i>~1~ disolvate
• Authors of publication: Kraft, Bradley M.; Brennessel, William W.; Ryan, Amy E.; Benjamin, Candace K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: 1531 - 1535
• a: 13.9483 ± 0.0012 Å
• b: 13.9483 ± 0.0012 Å
• c: 13.9483 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2713.7 ± 0.4 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 8
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes