Information card for entry 7106526

Structure parameters

• Chemical name: bis-(2,4,6-triisopropylbenzoato-O,O')-dicopper(I,I) bis(dichlorobenzene)
• Formula: C44 H54 Cl4 Cu2 O4
• Calculated formula: C44 H54 Cl4 Cu2 O4
• SMILES: O1[Cu]2[O]=C(c3c(cc(cc3C(C)C)C(C)C)C(C)C)O[Cu]2[O]=C1c1c(cc(cc1C(C)C)C(C)C)C(C)C.c1(c(Cl)cccc1)Cl.c1(ccccc1Cl)Cl
• Title of publication: Insulated copper(I) 'wires': structural variations and photoluminescence
• Authors of publication: Oleksandr Hietsoi; Cristina Dubceac; Alexander S. Filatov; Marina A. Petrukhina
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 6939
• a: 8.4789 ± 0.0009 Å
• b: 11.463 ± 0.0013 Å
• c: 22.026 ± 0.002 Å
• α: 90°
• β: 92.125 ± 0.002°
• γ: 90°
• Cell volume: 2139.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0402
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No