Information card for entry 7003302

Structure parameters

• Formula: C18 H20 Cu N8 S4
• Calculated formula: C18 H20 Cu N8 S4
• SMILES: C1(c2ccc(C3=[NH+]CCCN3)cc2)=[NH+]CCCN1.C(=N[Cu](N=C=S)(N=C=S)N=C=S)=S
• Title of publication: Molecular tectonics: design and generation of charge-assisted, H-bonded, hybrid molecular networks based on amidinium cations and thio- or isothio-cyanatometallates
• Authors of publication: Marinescu, Gabriela; Ferlay, Sylvie; Kyritsakas, Nathalie; Hosseini, Mir Wais
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 5
• Pages of publication: 615 - 619
• a: 6.231 ± 0.0002 Å
• b: 15.809 ± 0.0004 Å
• c: 11.619 ± 0.0004 Å
• α: 90°
• β: 96.788 ± 0.0013°
• γ: 90°
• Cell volume: 1136.52 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No