Information card for entry 7206633

Structure parameters

• Formula: C9 H9 Cu N3 S2
• Calculated formula: C9 H9 Cu N3 S2
• Title of publication: Three novel cation-templated metal thiocyanates with 1-2D polypseudorotaxane frameworks
• Authors of publication: Qiao, Yong-Zhen; Yue, Jun-Ming; Liu, Xiu-Cun; Niu, Yun-Yin
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 22
• Pages of publication: 6885
• a: 10.3892 ± 0.0004 Å
• b: 10.6944 ± 0.0004 Å
• c: 20.3245 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2258.18 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 0.761
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No