Information card for entry 4304582

Structure parameters

• Formula: C14 H9 Cl Cr N2 O2 S2
• Calculated formula: C14 H9 Cl Cr N2 O2 S2
• SMILES: [Cr]12345([S]6[S]1=NC(=N6)c1ccc(Cl)cc1)([cH]1[cH]2[cH]3[cH]4[cH]51)(C#[O])C#[O]
• Title of publication: Coupling of CpCr(CO)3 and Heterocyclic Dithiadiazolyl Radicals. Synthetic, X-ray Diffraction, Dynamic NMR, EPR, CV, and DFT Studies
• Authors of publication: Hiu Fung Lau; Pearly Chwee Ying Ang; Victor Wee Lin Ng; Seah Ling Kuan; Lai Yoong Goh; Alexey S. Borisov; Paul Hazendonk; Tracey L. Roemmele; René T. Boeré; Richard D. Webster
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 632 - 644
• a: 13.894 ± 0.002 Å
• b: 10.9981 ± 0.0015 Å
• c: 19.653 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3003.1 ± 0.8 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0867
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No