Information card for entry 7232618

Structure parameters

• Chemical name: triiodidobis(acetonitrile)hexacopper(I)
• Formula: C22 H21 Cu6 I3 N2 S3
• Calculated formula: C22 H21 Cu6 I3 N2 S3
• Title of publication: Reversible transformation between Cu(i)-thiophenolate coordination polymers displaying luminescence and electrical properties
• Authors of publication: Troyano, Javier; Castillo, Óscar; Amo-Ochoa, Pilar; Martínez, J. Ignacio; Zamora, Félix; Delgado, Salomé
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 20
• Pages of publication: 3232
• a: 20.6948 ± 0.0009 Å
• b: 19.1425 ± 0.0007 Å
• c: 7.5103 ± 0.0002 Å
• α: 90°
• β: 92.828 ± 0.002°
• γ: 90°
• Cell volume: 2971.58 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0956
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No