Information card for entry 4309239

Structure parameters

• Formula: C9 H11 B F4 N4 S
• Calculated formula: C9 H11 B F4 N4 S
• SMILES: S(c1n(n[n+](n1)C)c1ccccc1)C.[B](F)(F)(F)[F-]
• Title of publication: Heterocyclic Thionates as a New Class of Bridging Ligands in Oxo-Centered Triangular Cyclopentadienylchromium(III) Complexes
• Authors of publication: Victor Wee Lin Ng; Seah Ling Kuan; Weng Kee Leong; Lip Lin Koh; Geok Kheng Tan; Lai Yoong Goh; Richard D. Webster
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 5229 - 5240
• a: 13.8649 ± 0.0017 Å
• b: 6.9857 ± 0.0008 Å
• c: 13.8649 ± 0.0017 Å
• α: 90°
• β: 106.48°
• γ: 90°
• Cell volume: 1287.7 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.0697
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1671
• Weighted residual factors for all reflections included in the refinement: 0.1754
• 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