Information card for entry 2228193

Structure parameters

• Chemical name: 6,7-Dihydro-5<i>H</i>-1,4-diazepino[1,2,3,4-<i>lmn</i>][1,10]phenanthroline- 4,8-diium tris(thiocyanato-κ<i>N</i>)cuprate(I)
• Formula: C18 H14 Cu N5 S3
• Calculated formula: C18 H14 Cu N5 S3
• SMILES: [Cu](N=C=S)(N=C=S)N=C=S.[n+]12cccc3ccc4ccc[n+](c4c13)CCC2
• Title of publication: 6,7-Dihydro-5<i>H</i>-1,4-diazepino[1,2,3,4-<i>lmn</i>][1,10]phenanthroline-4,8-diium tris(thiocyanato-κ<i>N</i>)cuprate(I)
• Authors of publication: Xu, Na; Niu, Yun-Yin; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: m1280
• a: 17.2687 ± 0.0004 Å
• b: 6.5825 ± 0.0002 Å
• c: 17.2702 ± 0.0004 Å
• α: 90°
• β: 107.803 ± 0.002°
• γ: 90°
• Cell volume: 1869.12 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes