Information card for entry 7101533

Structure parameters

• Common name: Complex 5
• Formula: C22 H15 Cr N3 O3 S
• Calculated formula: C22 H15 Cr N3 O3 S
• SMILES: [Cr]1234(S5=NC(=NC(=N5)c5ccccc5)c5ccccc5)([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])(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: 8.4611 ± 0.0017 Å
• b: 20.509 ± 0.004 Å
• c: 11.757 ± 0.002 Å
• α: 90°
• β: 104.453 ± 0.007°
• γ: 90°
• Cell volume: 1975.6 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No