Information card for entry 4341220

Structure parameters

• Formula: C106 H136 Cu2 K2 N4 O12 Si2
• Calculated formula: C106 H136 Cu2 K2 N4 O12 Si2
• SMILES: c1(c(cccc1C(C)C)C(C)C)N1[Cu]2[Cu](N(c3c(cccc3C(C)C)C(C)C)[Si]1(c1ccccc1)c1ccccc1)N(c1c(cccc1C(C)C)C(C)C)[Si](N2c1c(cccc1C(C)C)C(C)C)(c1ccccc1)c1ccccc1.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.Cc1ccccc1.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6
• Title of publication: Ligand-controlled syntheses of copper(i) complexes with metal-metal interactions: crystal structure and relativistic density functional theory investigation.
• Authors of publication: Liu, Jun-Feng; Min, Xue; Lv, Jin-Yu; Pan, Fu-Xing; Pan, Qing-Jiang; Sun, Zhong-Ming
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 20
• Pages of publication: 11068 - 11074
• a: 14.9799 ± 0.0007 Å
• b: 18.3062 ± 0.0009 Å
• c: 19.7665 ± 0.0009 Å
• α: 90°
• β: 111.134 ± 0.001°
• γ: 90°
• Cell volume: 5055.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0902
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No