Information card for entry 7024813

Structure parameters

• Formula: C17 H25 Cu N5 O3 S6
• Calculated formula: C17 H22 Cu N5 O3 S6
• SMILES: [Cu]123([OH]C)[NH2]CCN2C(=O)C2=C(SC(=C4SC(=C(S4)SC)SC)S2)C(=O)N3CC[NH2]1.N#CC
• Title of publication: Cu(II) and Ni(II) dioxotetraamine complexes integrated with tetrathiafulvalene moiety; structures and solution chemistry.
• Authors of publication: Lu, Zhe-Jun; Wang, Jin-Po; Zhu, Qin-Yu; Huo, Li-Bin; Qin, Yu-Rong; Dai, Jie
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 11
• Pages of publication: 2798 - 2803
• a: 8.693 ± 0.001 Å
• b: 20.337 ± 0.002 Å
• c: 14.2013 ± 0.0017 Å
• α: 90°
• β: 92.016 ± 0.003°
• γ: 90°
• Cell volume: 2509.1 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No