Information card for entry 7104327

Structure parameters

• Formula: C7 H12 Cu N5 S3
• Calculated formula: C7 H12 Cu N5 S3
• SMILES: C1(NCCN1)=[S][Cu](N=C=S)[S]=C1NCCN1
• Title of publication: Solvent-assisted solid-state synthesis: separating the chemical from the mechanical in mechanochemical synthesis.
• Authors of publication: Bowmaker, Graham A; Hanna, John V; Skelton, Brian W; White, Allan H
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 16
• Pages of publication: 2168 - 2170
• a: 6.0213 ± 0.0002 Å
• b: 14.5533 ± 0.0004 Å
• c: 7.1466 ± 0.0002 Å
• α: 90°
• β: 102.484 ± 0.003°
• γ: 90°
• Cell volume: 611.45 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No