Information card for entry 4304583

Structure parameters

• Formula: C15 H12 Cr N2 O3 S2
• Calculated formula: C15 H12 Cr N2 O3 S2
• SMILES: [Cr]12345([S]6=NC(=N[S]16)c1ccc(OC)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: 9.8511 ± 0.0006 Å
• b: 7.9608 ± 0.0005 Å
• c: 20.184 ± 0.0012 Å
• α: 90°
• β: 100.191 ± 0.001°
• γ: 90°
• Cell volume: 1557.91 ± 0.16 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: 0.0508
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No