Information card for entry 7224005

Structure parameters

• Common name: CuITAbp
• Formula: C28 H36 Cu2 I2 N8 S4
• Calculated formula: C28 H36 Cu2 I2 N8 S4
• SMILES: C(C)(N)=[S][Cu](I)([n]1ccc(cc1)c1cc[n](cc1)[Cu](I)([S]=C(C)N)[S]=C(C)N)[S]=C(C)N.n1ccc(c2ccncc2)cc1
• Title of publication: Strong luminescent copper(i) halide coordination polymers and dinuclear complexes with thioacetamide and N,N′-donor ligands
• Authors of publication: Troyano, Javier; Perles, Josefina; Amo-Ochoa, Pilar; Zamora, Félix; Delgado, Salomé
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 10
• Pages of publication: 1809
• a: 21.91 ± 0.003 Å
• b: 9.9443 ± 0.0015 Å
• c: 16.891 ± 0.003 Å
• α: 90°
• β: 90.414 ± 0.007°
• γ: 90°
• Cell volume: 3680.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0224
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No