Information card for entry 7703005

Structure parameters

• Formula: C21 H26 O3 S2
• Calculated formula: C21 H26 O3 S2
• Title of publication: Formation of a four-bladed waterwheel-type chloro-bridged dicopper(ii) complex with dithiamacrocycle via double exo-coordination.
• Authors of publication: Kim, Seulgi; Park, In-Hyeok; Choi, Han-Byeol; Ju, Huiyeong; Lee, Eunji; Herng, Tun Seng; Ding, Jun; Jung, Jong Hwa; Lee, Shim Sung
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 5
• Pages of publication: 1365 - 1369
• a: 7.998 ± 0.0002 Å
• b: 13.8621 ± 0.0003 Å
• c: 17.8754 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1981.83 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No