Information card for entry 7035080

Structure parameters

• Formula: C12 H16 N4 S2
• Calculated formula: C12 H16 N4 S2
• SMILES: c1(=S)n(ccn1C/C=C/Cn1c(=S)n(cc1)C)C
• Title of publication: Synthesis of a new type of alkene metal complex using face-capping thione-alkene ligands.
• Authors of publication: Zhang, Long; Yan, Tao; Han, Ying-Feng; Hahn, F. Ekkehardt; Jin, Guo-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 19
• Pages of publication: 8797 - 8800
• a: 7.0196 ± 0.0016 Å
• b: 7.2219 ± 0.0017 Å
• c: 7.4813 ± 0.0018 Å
• α: 87.479 ± 0.004°
• β: 65.56 ± 0.003°
• γ: 78.797 ± 0.003°
• Cell volume: 338.42 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.2158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No