Information card for entry 7210595

Structure parameters

• Formula: C12 H8 Cd N10 O2 S2
• Calculated formula: C12 H8 Cd N10 O2 S2
• Title of publication: From achiral tetrazolate-based tectons to chiral coordination networks: effects of substituents on the structures and NLO properties
• Authors of publication: Liao, Jian-Zhen; Chen, Da-Chi; Li, Fang; Chen, Yong; Zhuang, Nai-Feng; Lin, Mei-Jin; Huang, Chang-Cang
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 40
• Pages of publication: 8180
• a: 10.877 ± 0.002 Å
• b: 10.898 ± 0.002 Å
• c: 14.101 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1671.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.021
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No