Information card for entry 7710754

Structure parameters

• Formula: C16 H13 N3 S3
• Calculated formula: C16 H13 N3 S3
• SMILES: S(C(Sc1ncccc1)Sc1ncccc1)c1ncccc1
• Title of publication: Synthesis, Characterisation and Reactivity of Group 2 Complexes with a Thiopyridyl Scorpionate Ligand
• Authors of publication: Stevens, Matthew Philip; Spray, Emily; Vitorica-Yrzebal, Inigo; Singh, Kuldip; Timmermann, Vanessa M.; Sotorrios, Lia; Macgregor, Stuart Alan; Ortu, Fabrizio
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 10.2504 ± 0.0006 Å
• b: 9.4776 ± 0.0004 Å
• c: 17.566 ± 0.001 Å
• α: 90°
• β: 106.269 ± 0.006°
• γ: 90°
• Cell volume: 1638.19 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0501
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No