Information card for entry 1544989

Structure parameters

• Formula: C17 H15 N3 S2
• Calculated formula: C17 H15 N3 S2
• SMILES: S(Cc1nc(CSc2ncccc2)ccc1)c1ncccc1
• Title of publication: Anion exchange coupled with the reduction and dimerisation of a copper(ii) nitrate complex of tripyridyl dithioether via a single-crystal-to-single-crystal transformation
• Authors of publication: Lee, Hyeong-Hwan; Park, In-Hyeok; Kim, Seulgi; Lee, Eunji; Ju, Huiyeong; Jung, Jong Hwa; Ikeda, Mari; Habata, Yoichi; Lee, Shim Sung
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 2592
• a: 10.5537 ± 0.0005 Å
• b: 9.2526 ± 0.0004 Å
• c: 16.335 ± 0.0008 Å
• α: 90°
• β: 107.345 ± 0.003°
• γ: 90°
• Cell volume: 1522.57 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0864
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No