Information card for entry 7006364

Structure parameters

• Formula: C78 H64 Cr N6 O2 P3
• Calculated formula: C78 H64 Cr N6 O2 P3
• SMILES: [Cr](C#N)(C#N)(C#N)(C#N)(C#N)C#N.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O.O
• Title of publication: Exchange coupling across the cyanide bridge: structural and DFT interpretation of the magnetic properties of a binuclear chromium(III) complex.
• Authors of publication: Alborés, Pablo; Slep, Leonardo D.; Weyhermüller, Thomas; Rentschler, Eva; Baraldo, Luis M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 7
• Pages of publication: 948 - 954
• a: 15.1811 ± 0.0006 Å
• b: 20.317 ± 0.0008 Å
• c: 21.2304 ± 0.0008 Å
• α: 90°
• β: 100.78 ± 0.01°
• γ: 90°
• Cell volume: 6432.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0463
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No