Information card for entry 7102948

Structure parameters

• Formula: C18 H16 Br2 N4 S3 Zn
• Calculated formula: C18 H16 Br2 N4 S3 Zn
• SMILES: [Zn]1([n]2c(SC(Sc3ncccc3)Sc3[n]1cccc3)cccc2)(Br)Br.N#CC
• Title of publication: Synthesis and characterization of tris(2-pyridylthio)methanido Zn complex with a Zn-C bond and DFT calculation of its one-electron oxidized species.
• Authors of publication: Kitano, Ken'ichi; Kuwamura, Naoto; Tanaka, Rika; Santo, Ryoko; Nishioka, Takanori; Ichimura, Akio; Kinoshita, Isamu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 11
• Pages of publication: 1314 - 1316
• a: 7.8742 ± 0.0016 Å
• b: 11.738 ± 0.002 Å
• c: 12.5 ± 0.002 Å
• α: 77.213 ± 0.008°
• β: 82.363 ± 0.009°
• γ: 84.516 ± 0.009°
• Cell volume: 1114.1 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No