Information card for entry 7214933

Structure parameters

• Formula: C12 H10 Br2 Cd N4 S4
• Calculated formula: C12 H10 Br2 Cd N4 S4
• SMILES: c1cc(cc[nH+]1)SSc1cc[nH+]cc1.C(#N)S[Cd](SC#N)(Br)Br
• Title of publication: New thiocyanatocadmates with bidentate N-heterocyclic molecules as the templating agents: synthesis and structural characterization
• Authors of publication: Jia, Hong-Li; Jia, Ming-Jun; Ding, Hong; Yu, Jie-Hui; Jin, Juan; Zhao, Jin-Jing; Xu, Ji-Qing
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 8000
• a: 10.999 ± 0.002 Å
• b: 16.628 ± 0.003 Å
• c: 5.1034 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 933.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0219
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0414
• Weighted residual factors for all reflections included in the refinement: 0.042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No