Information card for entry 4341221

Structure parameters

• Formula: C118 H154 Cu3 I Li2 N6 O7 Si2
• Calculated formula: C118 H154 Cu3 I Li2 N6 O7 Si2
• SMILES: c1(c(C(C)C)cccc1C(C)C)N1[Si](N2C(=[N](c3c(cccc3C(C)C)C(C)C)[Cu]3[Cu]42N(C(=[N](c2c(cccc2C(C)C)C(C)C)[Cu]14)c1ccccc1)[Si](N3c1c(cccc1C(C)C)C(C)C)(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[I][Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1
• 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: 17.4633 ± 0.0013 Å
• b: 41.433 ± 0.003 Å
• c: 17.0997 ± 0.0014 Å
• α: 90°
• β: 98.686 ± 0.002°
• γ: 90°
• Cell volume: 12230.7 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• 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: 0.1995
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1986
• Weighted residual factors for all reflections included in the refinement: 0.2624
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No