Information card for entry 4302234

Structure parameters

• Common name: [Cu(DEPYRG)]6 (2)
• Chemical name: Hexakis((μ~2~-Diethylpyrolidinoguanidino-N)-copper(i))
• Formula: C54 H108 Cu6 N18
• Calculated formula: C54 H108 Cu6 N18
• SMILES: C(=[N]1[Cu]23[N](=C(N(CC)CC)N4CCCC4)[Cu]42[N](=C(N2CCCC2)N(CC)CC)[Cu]24[N](=C(N4CCCC4)N(CC)CC)[Cu]42[N](=C(N(CC)CC)N2CCCC2)[Cu]24[N](=C(N(CC)CC)N4CCCC4)[Cu]132)(N1CCCC1)N(CC)CC
• Title of publication: Synthetic, Structural, and Theoretical Investigation of Guanidinate Complexes Containing Planar Cu6 Cores
• Authors of publication: Scott D. Bunge; Jesus A. Ocana; Travis L. Cleland; Jennifer L. Steele
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 4619 - 4621
• a: 10.9625 ± 0.0017 Å
• b: 12.575 ± 0.002 Å
• c: 13.1497 ± 0.0018 Å
• α: 117.965 ± 0.005°
• β: 91.535 ± 0.004°
• γ: 96.698 ± 0.003°
• Cell volume: 1583.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.841
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No