Information card for entry 7101534

Structure parameters

• Common name: Complex 10
• Formula: C16 H10 Cr F3 N3 O2 S
• Calculated formula: C16 H10 Cr F3 N3 O2 S
• SMILES: [Cr]12345([S]6N=C(N=C(N16)c1ccccc1)C(F)(F)F)([cH]1[cH]2[cH]3[cH]4[cH]51)(C#[O])C#[O]
• Title of publication: η^1^ and η^2^ complexes of λ^3^-1,2,4,6-thiatriazinyls with CpCr(CO)~x~
• Authors of publication: Ang, Chwee Ying; Boeré, René T.; Goh, Lai Yoong; Koh, Lip Lin; Kuan, Seah Ling; Tan, Geok Kheng; Yu, Xin
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2006
• Journal issue: 45
• Pages of publication: 4735 - 4737
• a: 8.0929 ± 0.0008 Å
• b: 10.316 ± 0.001 Å
• c: 11.2405 ± 0.0011 Å
• α: 70.032 ± 0.002°
• β: 72.076 ± 0.002°
• γ: 82.375 ± 0.002°
• Cell volume: 838.81 ± 0.14 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0865
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No