Information card for entry 7231844

Structure parameters

• Formula: C36 H52 Cl4 Cu Na O6 S4
• Calculated formula: C36 H52 Cl4 Cu Na O6 S4
• SMILES: c12c(ccc(c1S[Cu]1(S2)Sc2c(S1)c(Cl)ccc2Cl)Cl)Cl.C1CCC[O]1[Na]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Copper dithiolene [Cu(SC6H2Cl2S)2]− units connected to alkaline/copper complexes: from ionic assemblies to discrete molecular entities and coordination polymers
• Authors of publication: Amo-Ochoa, Pilar; Castillo, Oscar; Delgado, Esther; Gallut, Ana; Hernández, Elisa; Perles, Josefina; Zamora, Félix
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 6
• Pages of publication: 957
• a: 21.805 ± 0.0006 Å
• b: 12.6126 ± 0.0004 Å
• c: 16.2518 ± 0.0005 Å
• α: 90°
• β: 107.833 ± 0.001°
• γ: 90°
• Cell volume: 4254.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0437
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No