Information card for entry 4066008

Structure parameters

• Formula: C64 H81 Cu6 I2 N4 O0.5 P4 Si4
• Calculated formula: C64 H81 Cu6 I2 N4 O0.5 P4 Si4
• SMILES: [I]1[Cu]234[Cu]5678[Cu]9%10%11%12[Cu]%13%14%15[I][Cu]36%10%14([Cu]1259%13[C]%12(P(=[N]%15[Si](C)(C)C)(c1ccccc1)c1ccccc1)P(=[N]7[Si](C)(C)C)(c1ccccc1)c1ccccc1)[C]8(P(=[N]4[Si](C)(C)C)(c1ccccc1)c1ccccc1)P(=[N]%11[Si](C)(C)C)(c1ccccc1)c1ccccc1.O(CC)CC
• Title of publication: Rare, Hexatomic, Boat-Shaped, Cross-Linked Bis(iminodiphenylphosphorano)methanediide Pincer Carbon Bridged Photoluminescent Copper Clusters Capped with Methyl or Halide Bridges
• Authors of publication: Ma, Guibin; Ferguson, Michael J.; McDonald, Robert; Cavell, Ronald G.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 19
• Pages of publication: 4251
• a: 14.6629 ± 0.0008 Å
• b: 23.1444 ± 0.0012 Å
• c: 21.4145 ± 0.0011 Å
• α: 90°
• β: 99.688 ± 0.001°
• γ: 90°
• Cell volume: 7163.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No