Information card for entry 1519346

Structure parameters

• Formula: C70 H74 Cl2 Cu3 F12 N4 O12 P6 S6
• Calculated formula: C70 H74 Cl2 Cu3 F12 N4 O12 P6 S6
• SMILES: [Cu]1([O]=S(C)C)([O]=S(C)C)([O]=P(O[Cu]2([O]=P(O1)(c1ccccc1)c1ccccc1)[O]=P(O[Cu]([O]=S(C)C)([O]=S(C)C)([O]=P(O2)(c1ccccc1)c1ccccc1)[n]1c(sc2c1ccc(Cl)c2)N)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[n]1c(sc2c1ccc(Cl)c2)N.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: C70H74Cl2Cu3N4O12P4S6 . 2PF6
• Authors of publication: Smith, Martin B.; Light, Mark E.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2001
• Pages of publication: 724
• a: 29.4892 ± 0.0005 Å
• b: 10.7143 ± 0.0002 Å
• c: 34.1321 ± 0.0006 Å
• α: 90°
• β: 97.653 ± 0.004°
• γ: 90°
• Cell volume: 10688.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• 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: 0.1439
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No