Information card for entry 7101308

Structure parameters

• Formula: C98 H86 Cu6 P8 Se8
• Calculated formula: C98 H86 Cu6 P8 Se8
• SMILES: [P]1(c2ccccc2)(c2ccccc2)[Cu]234[Cu]567[P](c8ccccc8)(c8ccccc8)[Se]C[Se]836[Cu]3([P](c6ccccc6)c6ccccc6)[Se]1[Cu]169[P](c%10ccccc%10)(c%10ccccc%10)[Se]C[Se]%1049[Cu]81([P](c1ccccc1)(c1ccccc1)[Se]7[Cu]%10([P](c1ccccc1)(c1ccccc1)[Se]25)[P](c1ccccc1)c1ccccc1)[Se]6[P]3(c1ccccc1)c1ccccc1
• Title of publication: Discrete copper(I) clusters with Cu6P6Se6 and Cu6P4Se6 cores
• Authors of publication: Robert Davies; M. Giovanna Martinelli; Andrew J. P. White
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 30
• a: 13.1362 ± 0.0012 Å
• b: 22.2016 ± 0.0014 Å
• c: 17.6252 ± 0.0014 Å
• α: 90°
• β: 106.85 ± 0.007°
• γ: 90°
• Cell volume: 4919.6 ± 0.7 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• 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: 0.0837
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No